(4bS,8aS)-2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylate

C18H23O3- — CID 9437111

IUPAC(4bS,8aS)-2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylate
SMILESCOc1ccc2c(c1)CC[C@@]1(C(=O)[O-])CCC(C)(C)C[C@@H]21
InChIInChI=1S/C18H24O3/c1-17(2)8-9-18(16(19)20)7-6-12-10-13(21-3)4-5-14(12)15(18)11-17/h4-5,10,15H,6-9,11H2,1-3H3,(H,19,20)/p-1/t15-,18+/m0/s1
InChIKeyRMLPCMXTLPJHFJ-MAUKXSAKSA-M
MW287.38 g/mol
LogP2.67
Rot. Bonds2

About (4bS,8aS)-2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylate

(4bS,8aS)-2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylate (PubChem CID 9437111) has the molecular formula C18H23O3- and a molecular weight of 287.38 g/mol. Its IUPAC name is (4bS,8aS)-2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylate.

Molecular Properties

Compound Name(4bS,8aS)-2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylate
PubChem CID9437111
Molecular FormulaC18H23O3-
Molecular Weight287.38 g/mol
Exact Mass287.17
IUPAC Name(4bS,8aS)-2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylate
SMILESCOc1ccc2c(c1)CC[C@@]1(C(=O)[O-])CCC(C)(C)C[C@@H]21
InChIInChI=1S/C18H24O3/c1-17(2)8-9-18(16(19)20)7-6-12-10-13(21-3)4-5-14(12)15(18)11-17/h4-5,10,15H,6-9,11H2,1-3H3,(H,19,20)/p-1/t15-,18+/m0/s1
InChIKeyRMLPCMXTLPJHFJ-MAUKXSAKSA-M
XLogP2.67
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4bS,8aS)-2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylate with MolForge

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Related Compounds

2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylic acid
CID 23883076
lithium (3S,3aR,9bR)-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-olate
CID 134982320
methyl 6,13-dimethoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate
CID 83985276
(2S)-2-[(1S)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid;(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 160877367
(1S,10S,11S,13S,14S)-5-methoxy-14-methyltetracyclo[8.6.0.02,7.011,14]hexadeca-2(7),3,5-triene-13-carboxylic acid
CID 24983149
(3Z,3aS,9bR)-3-ethylidene-7-methoxy-3a-methyl-2,4,5,9b-tetrahydro-1H-cyclopenta[a]naphthalene
CID 10999207
(1R,2S)-1-amino-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 124671777
3-(6-fluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propanoic acid
CID 83985242
6-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-amine
CID 84620622
6-methoxy-1-phenyl-3,4-dihydro-1H-naphthalen-2-one
CID 10243928
1-(6-methoxy-15-azatetracyclo[8.6.0.01,13.04,9]hexadeca-4(9),5,7-trien-15-yl)ethanone
CID 67423549
1-[(1R,10S,13S)-6-methoxy-15-azatetracyclo[8.6.0.01,13.04,9]hexadeca-4(9),5,7-trien-15-yl]ethanone
CID 59678876

Frequently Asked Questions

What is the IUPAC name of (4bS,8aS)-2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylate?
The IUPAC name of (4bS,8aS)-2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylate (CID 9437111) is (4bS,8aS)-2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylate.
What is the SMILES notation for (4bS,8aS)-2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylate?
The canonical SMILES for (4bS,8aS)-2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylate is COc1ccc2c(c1)CC[C@@]1(C(=O)[O-])CCC(C)(C)C[C@@H]21.
What is the InChIKey of (4bS,8aS)-2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylate?
The InChIKey is RMLPCMXTLPJHFJ-MAUKXSAKSA-M. The full InChI is InChI=1S/C18H24O3/c1-17(2)8-9-18(16(19)20)7-6-12-10-13(21-3)4-5-14(12)15(18)11-17/h4-5,10,15H,6-9,11H2,1-3H3,(H,19,20)/p-1/t15-,18+/m0/s1.
What are the key properties of (4bS,8aS)-2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylate?
(4bS,8aS)-2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylate has a molecular weight of 287.38 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aS)-2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylate is sourced from PubChem (CID 9437111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).