lithium (3S,3aR,9bR)-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-olate

C15H19LiO2 — CID 134982320

IUPAClithium (3S,3aR,9bR)-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-olate
SMILESCOc1ccc2c(c1)CC[C@]1(C)[C@@H]2CC[C@@H]1[O-].[Li+]
InChIInChI=1S/C15H19O2.Li/c1-15-8-7-10-9-11(17-2)3-4-12(10)13(15)5-6-14(15)16;/h3-4,9,13-14H,5-8H2,1-2H3;/q-1;+1/t13-,14+,15-;/m1./s1
InChIKeyBENVNRMVXGRSHS-USAYTKQKSA-N
MW238.26 g/mol
LogP-0.74
Rot. Bonds1

About lithium (3S,3aR,9bR)-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-olate

lithium (3S,3aR,9bR)-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-olate (PubChem CID 134982320) has the molecular formula C15H19LiO2 and a molecular weight of 238.26 g/mol. Its IUPAC name is lithium (3S,3aR,9bR)-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-olate.

Molecular Properties

Compound Namelithium (3S,3aR,9bR)-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-olate
PubChem CID134982320
Molecular FormulaC15H19LiO2
Molecular Weight238.26 g/mol
Exact Mass238.15
IUPAC Namelithium (3S,3aR,9bR)-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-olate
SMILESCOc1ccc2c(c1)CC[C@]1(C)[C@@H]2CC[C@@H]1[O-].[Li+]
InChIInChI=1S/C15H19O2.Li/c1-15-8-7-10-9-11(17-2)3-4-12(10)13(15)5-6-14(15)16;/h3-4,9,13-14H,5-8H2,1-2H3;/q-1;+1/t13-,14+,15-;/m1./s1
InChIKeyBENVNRMVXGRSHS-USAYTKQKSA-N
XLogP-0.74
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3Z,3aS,9bR)-3-ethylidene-7-methoxy-3a-methyl-2,4,5,9b-tetrahydro-1H-cyclopenta[a]naphthalene
CID 10999207
2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylic acid
CID 23883076
(4bS,8aS)-2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylate
CID 9437111
(13R,14R,17S)-3-methoxy-13,17-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene
CID 95564593
(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 59630580
(8R,9S,13S,14S)-3-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol
CID 57350340
(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 15251354
(8R,9S,13S,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 22796837
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(8R,9S,13R,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 101233329
(3R)-14-methoxy-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trien-6-ol
CID 70991557
(1R,2R,3R,5R,6R,7S,10S)-14-methoxy-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trien-6-ol
CID 14339044

Frequently Asked Questions

What is the IUPAC name of lithium (3S,3aR,9bR)-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-olate?
The IUPAC name of lithium (3S,3aR,9bR)-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-olate (CID 134982320) is lithium (3S,3aR,9bR)-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-olate.
What is the SMILES notation for lithium (3S,3aR,9bR)-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-olate?
The canonical SMILES for lithium (3S,3aR,9bR)-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-olate is COc1ccc2c(c1)CC[C@]1(C)[C@@H]2CC[C@@H]1[O-].[Li+].
What is the InChIKey of lithium (3S,3aR,9bR)-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-olate?
The InChIKey is BENVNRMVXGRSHS-USAYTKQKSA-N. The full InChI is InChI=1S/C15H19O2.Li/c1-15-8-7-10-9-11(17-2)3-4-12(10)13(15)5-6-14(15)16;/h3-4,9,13-14H,5-8H2,1-2H3;/q-1;+1/t13-,14+,15-;/m1./s1.
What are the key properties of lithium (3S,3aR,9bR)-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-olate?
lithium (3S,3aR,9bR)-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-olate has a molecular weight of 238.26 g/mol, XLogP of -0.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (3S,3aR,9bR)-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-olate is sourced from PubChem (CID 134982320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).