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

C23H31ClO2 — CID 155521607

IUPAC(1R,2R,4aS,5R,8aS)-5-[(E)-3-(3-chlorophenyl)prop-2-enyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
SMILESC=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C/c1cccc(Cl)c1
InChIInChI=1S/C23H31ClO2/c1-16-10-11-20-22(2,13-12-21(26)23(20,3)15-25)19(16)9-5-7-17-6-4-8-18(24)14-17/h4-8,14,19-21,25-26H,1,9-13,15H2,2-3H3/b7-5+/t19-,20+,21-,22+,23+/m1/s1
InChIKeyZAHXTIHTDSWLFD-CLFFOPILSA-N
MW374.95 g/mol
LogP5.49
Rot. Bonds4

About (1R,2R,4aS,5R,8aS)-5-[(E)-3-(3-chlorophenyl)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,8aS)-5-[(E)-3-(3-chlorophenyl)prop-2-enyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol (PubChem CID 155521607) has the molecular formula C23H31ClO2 and a molecular weight of 374.95 g/mol. Its IUPAC name is (1R,2R,4aS,5R,8aS)-5-[(E)-3-(3-chlorophenyl)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,8aS)-5-[(E)-3-(3-chlorophenyl)prop-2-enyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
PubChem CID155521607
Molecular FormulaC23H31ClO2
Molecular Weight374.95 g/mol
Exact Mass374.20
IUPAC Name(1R,2R,4aS,5R,8aS)-5-[(E)-3-(3-chlorophenyl)prop-2-enyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
SMILESC=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C/c1cccc(Cl)c1
InChIInChI=1S/C23H31ClO2/c1-16-10-11-20-22(2,13-12-21(26)23(20,3)15-25)19(16)9-5-7-17-6-4-8-18(24)14-17/h4-8,14,19-21,25-26H,1,9-13,15H2,2-3H3/b7-5+/t19-,20+,21-,22+,23+/m1/s1
InChIKeyZAHXTIHTDSWLFD-CLFFOPILSA-N
XLogP5.49
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.95
LogP ≤ 55.49
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,8aS)-5-[(E)-3-(3-chlorophenyl)prop-2-enyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Triptobenzene L
CID 44575324
(1R,2R,4aS,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-3-phenylprop-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 155531457
(1R,2R,4aS,5R,8aS)-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 155539035
(2R,4aS,8aS)-1-[(E,3R)-5-(3-chlorophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 164613590
(3R,4S,8S,9S,10R,13R,14S,17R)-4-[(4-chlorophenyl)methyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67882790
(1S,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 21672227
(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
1-(Hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 73820888
(1S,2S,4aS,10aS)-1-(hydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-2-ol
CID 44268152
(2S,4aS,10aR)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 15139184
(1S,4aS,10aR)-6-chloro-1-(2-hydroxypropan-2-yl)-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol
CID 139114561
3-benzyl-4-butyl-5-chloro-4-(trifluoromethyl)-2,3-dihydro-1H-naphthalen-2-ol
CID 9800924

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aS,5R,8aS)-5-[(E)-3-(3-chlorophenyl)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,8aS)-5-[(E)-3-(3-chlorophenyl)prop-2-enyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol (CID 155521607) is (1R,2R,4aS,5R,8aS)-5-[(E)-3-(3-chlorophenyl)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,8aS)-5-[(E)-3-(3-chlorophenyl)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,8aS)-5-[(E)-3-(3-chlorophenyl)prop-2-enyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol is C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C/c1cccc(Cl)c1.
What is the InChIKey of (1R,2R,4aS,5R,8aS)-5-[(E)-3-(3-chlorophenyl)prop-2-enyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
The InChIKey is ZAHXTIHTDSWLFD-CLFFOPILSA-N. The full InChI is InChI=1S/C23H31ClO2/c1-16-10-11-20-22(2,13-12-21(26)23(20,3)15-25)19(16)9-5-7-17-6-4-8-18(24)14-17/h4-8,14,19-21,25-26H,1,9-13,15H2,2-3H3/b7-5+/t19-,20+,21-,22+,23+/m1/s1.
What are the key properties of (1R,2R,4aS,5R,8aS)-5-[(E)-3-(3-chlorophenyl)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,8aS)-5-[(E)-3-(3-chlorophenyl)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 374.95 g/mol, XLogP of 5.49, 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,8aS)-5-[(E)-3-(3-chlorophenyl)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 155521607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).