(1R,2R,4aS,5R)-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol

C23H31FO2 — CID 11268350

IUPAC(1R,2R,4aS,5R)-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
SMILESC=C1CCC2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C/c1ccc(F)cc1
InChIInChI=1S/C23H31FO2/c1-16-7-12-20-22(2,14-13-21(26)23(20,3)15-25)19(16)6-4-5-17-8-10-18(24)11-9-17/h4-5,8-11,19-21,25-26H,1,6-7,12-15H2,2-3H3/b5-4+/t19-,20?,21-,22+,23+/m1/s1
InChIKeyCLLLDFJAMNJCBN-QZXNJAFPSA-N
MW358.50 g/mol
LogP4.97
Rot. Bonds4

About (1R,2R,4aS,5R)-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol

(1R,2R,4aS,5R)-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol (PubChem CID 11268350) has the molecular formula C23H31FO2 and a molecular weight of 358.50 g/mol. Its IUPAC name is (1R,2R,4aS,5R)-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol.

Molecular Properties

Compound Name(1R,2R,4aS,5R)-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
PubChem CID11268350
Molecular FormulaC23H31FO2
Molecular Weight358.50 g/mol
Exact Mass358.23
IUPAC Name(1R,2R,4aS,5R)-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
SMILESC=C1CCC2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C/c1ccc(F)cc1
InChIInChI=1S/C23H31FO2/c1-16-7-12-20-22(2,14-13-21(26)23(20,3)15-25)19(16)6-4-5-17-8-10-18(24)11-9-17/h4-5,8-11,19-21,25-26H,1,6-7,12-15H2,2-3H3/b5-4+/t19-,20?,21-,22+,23+/m1/s1
InChIKeyCLLLDFJAMNJCBN-QZXNJAFPSA-N
XLogP4.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,4aS,5R)-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aS,5R)-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
The IUPAC name of (1R,2R,4aS,5R)-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol (CID 11268350) is (1R,2R,4aS,5R)-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol.
What is the SMILES notation for (1R,2R,4aS,5R)-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
The canonical SMILES for (1R,2R,4aS,5R)-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol is C=C1CCC2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C/c1ccc(F)cc1.
What is the InChIKey of (1R,2R,4aS,5R)-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
The InChIKey is CLLLDFJAMNJCBN-QZXNJAFPSA-N. The full InChI is InChI=1S/C23H31FO2/c1-16-7-12-20-22(2,14-13-21(26)23(20,3)15-25)19(16)6-4-5-17-8-10-18(24)11-9-17/h4-5,8-11,19-21,25-26H,1,6-7,12-15H2,2-3H3/b5-4+/t19-,20?,21-,22+,23+/m1/s1.
What are the key properties of (1R,2R,4aS,5R)-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
(1R,2R,4aS,5R)-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol has a molecular weight of 358.50 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aS,5R)-5-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol is sourced from PubChem (CID 11268350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).