Cas no 87991-86-4 (1,4-Naphthalenedione, 4a,5,8,8a-tetrahydro-2,7,8a-trimethyl-, cis-)
87991-86-4 structure
Product Name:1,4-Naphthalenedione, 4a,5,8,8a-tetrahydro-2,7,8a-trimethyl-, cis-
CAS No:87991-86-4
MF:C13H16O2
MW:204.264944076538
CID:649320
PubChem ID:10750722
Update Time:2025-04-19
1,4-Naphthalenedione, 4a,5,8,8a-tetrahydro-2,7,8a-trimethyl-, cis- Chemical and Physical Properties
Names and Identifiers
-
- 1,4-Naphthalenedione, 4a,5,8,8a-tetrahydro-2,7,8a-trimethyl-, cis-
- (4aR,8aS)-2,7,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
- DTXSID00444349
- 87991-86-4
-
- Inchi： 1S/C13H16O2/c1-8-4-5-10-11(14)6-9(2)12(15)13(10,3)7-8/h4,6,10H,5,7H2,1-3H3/t10-,13-/m0/s1
- InChI Key： SVVHKKJAOLCHBY-GWCFXTLKSA-N
- SMILES： O=C1C(C)=CC([C@@H]2CC=C(C)C[C@@]21C)=O
Computed Properties
- Exact Mass: 204.115029749g/mol
- Monoisotopic Mass: 204.115029749g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 15
- Rotatable Bond Count: 0
- Complexity: 401
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.6
- Topological Polar Surface Area: 34.1?2
1,4-Naphthalenedione, 4a,5,8,8a-tetrahydro-2,7,8a-trimethyl-, cis- Related Literature
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Yi Cao,Yujiao Xiahou,Lixiang Xing,Xiang Zhang,Hong Li,ChenShou Wu,Haibing Xia Nanoscale, 2020,12, 20456-20466
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Peiyuan Zeng,Xiaoxiao Wang,Ming Ye,Qiuyang Ma,Jianwen Li,Wanwan Wang,Baoyou Geng,Zhen Fang RSC Adv., 2016,6, 23074-23084
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