methyl (8S)-3-cyclopentyl-1-(4-fluorophenyl)-8-hydroxy-6,6-dimethyl-7,8-dihydro-5H-naphthalene-2-carboxylate

C25H29FO3 — CID 59075920

IUPACmethyl (8S)-3-cyclopentyl-1-(4-fluorophenyl)-8-hydroxy-6,6-dimethyl-7,8-dihydro-5H-naphthalene-2-carboxylate
SMILESCOC(=O)c1c(C2CCCC2)cc2c(c1-c1ccc(F)cc1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C25H29FO3/c1-25(2)13-17-12-19(15-6-4-5-7-15)23(24(28)29-3)22(21(17)20(27)14-25)16-8-10-18(26)11-9-16/h8-12,15,20,27H,4-7,13-14H2,1-3H3/t20-/m0/s1
InChIKeyXIWCKUBNBVYTEW-FQEVSTJZSA-N
MW396.50 g/mol
LogP5.94
Rot. Bonds3

About methyl (8S)-3-cyclopentyl-1-(4-fluorophenyl)-8-hydroxy-6,6-dimethyl-7,8-dihydro-5H-naphthalene-2-carboxylate

methyl (8S)-3-cyclopentyl-1-(4-fluorophenyl)-8-hydroxy-6,6-dimethyl-7,8-dihydro-5H-naphthalene-2-carboxylate (PubChem CID 59075920) has the molecular formula C25H29FO3 and a molecular weight of 396.50 g/mol. Its IUPAC name is methyl (8S)-3-cyclopentyl-1-(4-fluorophenyl)-8-hydroxy-6,6-dimethyl-7,8-dihydro-5H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-3-cyclopentyl-1-(4-fluorophenyl)-8-hydroxy-6,6-dimethyl-7,8-dihydro-5H-naphthalene-2-carboxylate
PubChem CID59075920
Molecular FormulaC25H29FO3
Molecular Weight396.50 g/mol
Exact Mass396.21
IUPAC Namemethyl (8S)-3-cyclopentyl-1-(4-fluorophenyl)-8-hydroxy-6,6-dimethyl-7,8-dihydro-5H-naphthalene-2-carboxylate
SMILESCOC(=O)c1c(C2CCCC2)cc2c(c1-c1ccc(F)cc1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C25H29FO3/c1-25(2)13-17-12-19(15-6-4-5-7-15)23(24(28)29-3)22(21(17)20(27)14-25)16-8-10-18(26)11-9-16/h8-12,15,20,27H,4-7,13-14H2,1-3H3/t20-/m0/s1
InChIKeyXIWCKUBNBVYTEW-FQEVSTJZSA-N
XLogP5.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.50
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (8S)-3-cyclopentyl-1-(4-fluorophenyl)-8-hydroxy-6,6-dimethyl-7,8-dihydro-5H-naphthalene-2-carboxylate with MolForge

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Related Compounds

CD666
CID 10090192
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7|A,15-Dihydroxydehydroabietic acid
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(1S,4aR,5S,7S,8S,8aR)-7-acetyloxy-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 118707630
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CID 9842010
4-[3-Methyl-3-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-2-oxiranyl]benzoic acid
CID 13632695
4-[Hydroxy-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 10449810
1Beta-Hydroxycryptotanshinone
CID 10245003
7alpha,15-Dihydroxydehydroabietic acid
CID 12047563
1,2-Benzenedicarboxylic acid, 4,4'-(hydroxymethylene)bis-, ar,ar'-dimethyl ester
CID 20145636
6-[Methoxy-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-naphthalene-2-carboxylic acid
CID 10716115
7,15-Dihydroxyabieta-8,11,13-triene-18-oic acid
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Frequently Asked Questions

What is the IUPAC name of methyl (8S)-3-cyclopentyl-1-(4-fluorophenyl)-8-hydroxy-6,6-dimethyl-7,8-dihydro-5H-naphthalene-2-carboxylate?
The IUPAC name of methyl (8S)-3-cyclopentyl-1-(4-fluorophenyl)-8-hydroxy-6,6-dimethyl-7,8-dihydro-5H-naphthalene-2-carboxylate (CID 59075920) is methyl (8S)-3-cyclopentyl-1-(4-fluorophenyl)-8-hydroxy-6,6-dimethyl-7,8-dihydro-5H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl (8S)-3-cyclopentyl-1-(4-fluorophenyl)-8-hydroxy-6,6-dimethyl-7,8-dihydro-5H-naphthalene-2-carboxylate?
The canonical SMILES for methyl (8S)-3-cyclopentyl-1-(4-fluorophenyl)-8-hydroxy-6,6-dimethyl-7,8-dihydro-5H-naphthalene-2-carboxylate is COC(=O)c1c(C2CCCC2)cc2c(c1-c1ccc(F)cc1)[C@@H](O)CC(C)(C)C2.
What is the InChIKey of methyl (8S)-3-cyclopentyl-1-(4-fluorophenyl)-8-hydroxy-6,6-dimethyl-7,8-dihydro-5H-naphthalene-2-carboxylate?
The InChIKey is XIWCKUBNBVYTEW-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29FO3/c1-25(2)13-17-12-19(15-6-4-5-7-15)23(24(28)29-3)22(21(17)20(27)14-25)16-8-10-18(26)11-9-16/h8-12,15,20,27H,4-7,13-14H2,1-3H3/t20-/m0/s1.
What are the key properties of methyl (8S)-3-cyclopentyl-1-(4-fluorophenyl)-8-hydroxy-6,6-dimethyl-7,8-dihydro-5H-naphthalene-2-carboxylate?
methyl (8S)-3-cyclopentyl-1-(4-fluorophenyl)-8-hydroxy-6,6-dimethyl-7,8-dihydro-5H-naphthalene-2-carboxylate has a molecular weight of 396.50 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-3-cyclopentyl-1-(4-fluorophenyl)-8-hydroxy-6,6-dimethyl-7,8-dihydro-5H-naphthalene-2-carboxylate is sourced from PubChem (CID 59075920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).