(1R,2R,4aS,8aS)-1-[(E,3R)-3-hydroxy-3-methyl-5-phenylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

C26H40O2 — CID 118735706

IUPAC(1R,2R,4aS,8aS)-1-[(E,3R)-3-hydroxy-3-methyl-5-phenylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCC1(C)CCC[C@]2(C)[C@@H](CC[C@@](C)(O)/C=C/c3ccccc3)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C26H40O2/c1-23(2)15-9-16-25(4)21(23)14-19-26(5,28)22(25)13-18-24(3,27)17-12-20-10-7-6-8-11-20/h6-8,10-12,17,21-22,27-28H,9,13-16,18-19H2,1-5H3/b17-12+/t21-,22+,24-,25-,26+/m0/s1
InChIKeyVELIILJQNQRPGY-HIGIPOQYSA-N
MW384.60 g/mol
LogP6.22
Rot. Bonds5

About (1R,2R,4aS,8aS)-1-[(E,3R)-3-hydroxy-3-methyl-5-phenylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

(1R,2R,4aS,8aS)-1-[(E,3R)-3-hydroxy-3-methyl-5-phenylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (PubChem CID 118735706) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is (1R,2R,4aS,8aS)-1-[(E,3R)-3-hydroxy-3-methyl-5-phenylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name(1R,2R,4aS,8aS)-1-[(E,3R)-3-hydroxy-3-methyl-5-phenylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
PubChem CID118735706
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Name(1R,2R,4aS,8aS)-1-[(E,3R)-3-hydroxy-3-methyl-5-phenylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCC1(C)CCC[C@]2(C)[C@@H](CC[C@@](C)(O)/C=C/c3ccccc3)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C26H40O2/c1-23(2)15-9-16-25(4)21(23)14-19-26(5,28)22(25)13-18-24(3,27)17-12-20-10-7-6-8-11-20/h6-8,10-12,17,21-22,27-28H,9,13-16,18-19H2,1-5H3/b17-12+/t21-,22+,24-,25-,26+/m0/s1
InChIKeyVELIILJQNQRPGY-HIGIPOQYSA-N
XLogP6.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,2R,4aS,8aS)-1-[(E,3R)-3-hydroxy-3-methyl-5-phenylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-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

(1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-fluorophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 118735717
(1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,5-dimethylphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 118735708
(1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,6-dimethylphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 118735715
(1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(1-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
CID 3009626
1-(Hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
CID 23786420
(2S,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 53496760
Triptobenzene L
CID 44575324
(1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,3-dimethylphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 118735711
(1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-tert-butylphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 118735713
(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
(2R,4aS,8aS)-1-[(E,3R)-5-(4-chlorophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 164612756
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aS,8aS)-1-[(E,3R)-3-hydroxy-3-methyl-5-phenylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The IUPAC name of (1R,2R,4aS,8aS)-1-[(E,3R)-3-hydroxy-3-methyl-5-phenylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (CID 118735706) is (1R,2R,4aS,8aS)-1-[(E,3R)-3-hydroxy-3-methyl-5-phenylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.
What is the SMILES notation for (1R,2R,4aS,8aS)-1-[(E,3R)-3-hydroxy-3-methyl-5-phenylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The canonical SMILES for (1R,2R,4aS,8aS)-1-[(E,3R)-3-hydroxy-3-methyl-5-phenylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is CC1(C)CCC[C@]2(C)[C@@H](CC[C@@](C)(O)/C=C/c3ccccc3)[C@](C)(O)CC[C@@H]12.
What is the InChIKey of (1R,2R,4aS,8aS)-1-[(E,3R)-3-hydroxy-3-methyl-5-phenylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The InChIKey is VELIILJQNQRPGY-HIGIPOQYSA-N. The full InChI is InChI=1S/C26H40O2/c1-23(2)15-9-16-25(4)21(23)14-19-26(5,28)22(25)13-18-24(3,27)17-12-20-10-7-6-8-11-20/h6-8,10-12,17,21-22,27-28H,9,13-16,18-19H2,1-5H3/b17-12+/t21-,22+,24-,25-,26+/m0/s1.
What are the key properties of (1R,2R,4aS,8aS)-1-[(E,3R)-3-hydroxy-3-methyl-5-phenylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
(1R,2R,4aS,8aS)-1-[(E,3R)-3-hydroxy-3-methyl-5-phenylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol has a molecular weight of 384.60 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aS,8aS)-1-[(E,3R)-3-hydroxy-3-methyl-5-phenylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 118735706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).