2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylic acid

C18H24O3 — CID 23883076

IUPAC2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylic acid
SMILESCOc1ccc2c(c1)CCC1(C(=O)O)CCC(C)(C)CC21
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)
InChIKeyRMLPCMXTLPJHFJ-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.01
Rot. Bonds2

About 2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylic acid

2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylic acid (PubChem CID 23883076) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylic acid.

Molecular Properties

Compound Name2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylic acid
PubChem CID23883076
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylic acid
SMILESCOc1ccc2c(c1)CCC1(C(=O)O)CCC(C)(C)CC21
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)
InChIKeyRMLPCMXTLPJHFJ-UHFFFAOYSA-N
XLogP4.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4bS,8aS)-2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylate
CID 9437111
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
(1R,2S)-1-amino-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 124671777
(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
2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid
CID 174158364
(3Z,3aS,9bR)-3-ethylidene-7-methoxy-3a-methyl-2,4,5,9b-tetrahydro-1H-cyclopenta[a]naphthalene
CID 10999207
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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylic acid?
The IUPAC name of 2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylic acid (CID 23883076) is 2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylic acid.
What is the SMILES notation for 2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylic acid?
The canonical SMILES for 2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylic acid is COc1ccc2c(c1)CCC1(C(=O)O)CCC(C)(C)CC21.
What is the InChIKey of 2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylic acid?
The InChIKey is RMLPCMXTLPJHFJ-UHFFFAOYSA-N. 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).
What are the key properties of 2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylic acid?
2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylic acid has a molecular weight of 288.39 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylic acid is sourced from PubChem (CID 23883076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).