(6S)-6-fluoro-4-[(1R,3S)-3-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexa-2,4-dien-1-ol

C21H33FO3 — CID 170049687

IUPAC(6S)-6-fluoro-4-[(1R,3S)-3-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexa-2,4-dien-1-ol
SMILESCC(C)(C1CCC(O)CC1)[C@H]1CCC[C@@H](OC2=C[C@H](F)C(O)C=C2)C1
InChIInChI=1S/C21H33FO3/c1-21(2,14-6-8-16(23)9-7-14)15-4-3-5-17(12-15)25-18-10-11-20(24)19(22)13-18/h10-11,13-17,19-20,23-24H,3-9,12H2,1-2H3/t14?,15-,16?,17+,19-,20?/m0/s1
InChIKeyWMKNAFQIUBDHLN-LEXSSCNMSA-N
MW352.49 g/mol
LogP4.29
Rot. Bonds4

About (6S)-6-fluoro-4-[(1R,3S)-3-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexa-2,4-dien-1-ol

(6S)-6-fluoro-4-[(1R,3S)-3-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexa-2,4-dien-1-ol (PubChem CID 170049687) has the molecular formula C21H33FO3 and a molecular weight of 352.49 g/mol. Its IUPAC name is (6S)-6-fluoro-4-[(1R,3S)-3-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name(6S)-6-fluoro-4-[(1R,3S)-3-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexa-2,4-dien-1-ol
PubChem CID170049687
Molecular FormulaC21H33FO3
Molecular Weight352.49 g/mol
Exact Mass352.24
IUPAC Name(6S)-6-fluoro-4-[(1R,3S)-3-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexa-2,4-dien-1-ol
SMILESCC(C)(C1CCC(O)CC1)[C@H]1CCC[C@@H](OC2=C[C@H](F)C(O)C=C2)C1
InChIInChI=1S/C21H33FO3/c1-21(2,14-6-8-16(23)9-7-14)15-4-3-5-17(12-15)25-18-10-11-20(24)19(22)13-18/h10-11,13-17,19-20,23-24H,3-9,12H2,1-2H3/t14?,15-,16?,17+,19-,20?/m0/s1
InChIKeyWMKNAFQIUBDHLN-LEXSSCNMSA-N
XLogP4.29
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6S)-6-fluoro-4-[(1R,3S)-3-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexa-2,4-dien-1-ol with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[4-[4-(4-Ethoxy-5-fluorocyclohexa-1,5-dien-1-yl)cyclohexyl]-2,3-difluorocyclohexa-2,4-dien-1-yl]cyclohexyl]ethanol
CID 68361701
1-[4-[4-[[4-(4-But-3-enoxy-2,3-difluorocyclohexa-2,4-dien-1-yl)cyclohexyl]methoxy]-2,3-difluorocyclohexa-2,4-dien-1-yl]cyclohexyl]ethanol
CID 68361863
1-[(1R)-4-[(1E,3Z,5Z)-4-[4-[[(2Z,4E)-2,3-difluoro-4-prop-2-enoxyhepta-2,4,6-trienoxy]methyl]cyclohexyl]-5,6-difluorohepta-1,3,5-trienyl]-1-methylcyclohexa-2,4-dien-1-yl]ethanol
CID 88953605
1-[4-[(1E,3Z,5Z)-5,6-difluoro-4-[4-[[(2E,4E)-5-fluoro-6-propoxyhexa-2,4-dien-3-yl]oxymethyl]cyclohexyl]hepta-1,3,5-trienyl]cyclohexyl]ethanol
CID 88953656
(4Z,6Z)-6-[[4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]methoxy]-7,8-difluoroocta-4,6-dien-3-ol
CID 144139825
[6-[(1E)-2-(2,4-dimethylpyran-3-yl)buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]-(4-fluoro-4-methylcyclohexyl)methanol
CID 144710226
4-[(4-Cyclohexylcyclohexyl)methoxy]-3-fluoro-2-phosphanyl-6-propylcyclohexa-2,4-dien-1-ol
CID 146222469
6-Fluoro-4-(11-methyldodecoxy)cyclohexa-2,4-dien-1-ol
CID 170232104
2-[(E)-3,3-difluoro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybut-1-enyl]-3-[(Z)-hept-2-enyl]cyclohexan-1-ol
CID 143381566
[(1S)-6-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
CID 70852570
[6-[2,6-Dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
CID 70875735
[(1S,4S,5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)cyclohexa-2,4-dien-1-yl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
CID 71174517

Frequently Asked Questions

What is the IUPAC name of (6S)-6-fluoro-4-[(1R,3S)-3-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexa-2,4-dien-1-ol?
The IUPAC name of (6S)-6-fluoro-4-[(1R,3S)-3-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexa-2,4-dien-1-ol (CID 170049687) is (6S)-6-fluoro-4-[(1R,3S)-3-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexa-2,4-dien-1-ol.
What is the SMILES notation for (6S)-6-fluoro-4-[(1R,3S)-3-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexa-2,4-dien-1-ol?
The canonical SMILES for (6S)-6-fluoro-4-[(1R,3S)-3-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexa-2,4-dien-1-ol is CC(C)(C1CCC(O)CC1)[C@H]1CCC[C@@H](OC2=C[C@H](F)C(O)C=C2)C1.
What is the InChIKey of (6S)-6-fluoro-4-[(1R,3S)-3-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexa-2,4-dien-1-ol?
The InChIKey is WMKNAFQIUBDHLN-LEXSSCNMSA-N. The full InChI is InChI=1S/C21H33FO3/c1-21(2,14-6-8-16(23)9-7-14)15-4-3-5-17(12-15)25-18-10-11-20(24)19(22)13-18/h10-11,13-17,19-20,23-24H,3-9,12H2,1-2H3/t14?,15-,16?,17+,19-,20?/m0/s1.
What are the key properties of (6S)-6-fluoro-4-[(1R,3S)-3-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexa-2,4-dien-1-ol?
(6S)-6-fluoro-4-[(1R,3S)-3-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexa-2,4-dien-1-ol has a molecular weight of 352.49 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-fluoro-4-[(1R,3S)-3-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 170049687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).