(3E,5E)-6-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-methylhepta-3,5-dien-2-ol

C20H32O — CID 154708795

IUPAC(3E,5E)-6-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-methylhepta-3,5-dien-2-ol
SMILESCC1=CCC[C@@]2(C)CC[C@H](/C(C)=C/C=C/C(C)(C)O)C[C@H]12
InChIInChI=1S/C20H32O/c1-15(8-6-11-19(3,4)21)17-10-13-20(5)12-7-9-16(2)18(20)14-17/h6,8-9,11,17-18,21H,7,10,12-14H2,1-5H3/b11-6+,15-8+/t17-,18+,20-/m0/s1
InChIKeyWUYSCLIAAVUORQ-KSDBXKHOSA-N
MW288.48 g/mol
LogP5.42
Rot. Bonds3

About (3E,5E)-6-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-methylhepta-3,5-dien-2-ol

(3E,5E)-6-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-methylhepta-3,5-dien-2-ol (PubChem CID 154708795) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (3E,5E)-6-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-methylhepta-3,5-dien-2-ol.

Molecular Properties

Compound Name(3E,5E)-6-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-methylhepta-3,5-dien-2-ol
PubChem CID154708795
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(3E,5E)-6-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-methylhepta-3,5-dien-2-ol
SMILESCC1=CCC[C@@]2(C)CC[C@H](/C(C)=C/C=C/C(C)(C)O)C[C@H]12
InChIInChI=1S/C20H32O/c1-15(8-6-11-19(3,4)21)17-10-13-20(5)12-7-9-16(2)18(20)14-17/h6,8-9,11,17-18,21H,7,10,12-14H2,1-5H3/b11-6+,15-8+/t17-,18+,20-/m0/s1
InChIKeyWUYSCLIAAVUORQ-KSDBXKHOSA-N
XLogP5.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E,5E)-6-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-methylhepta-3,5-dien-2-ol with MolForge

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Related Compounds

ethyl (2E,4E)-5-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]hexa-2,4-dienoate
CID 154708802
2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol;methane
CID 157399414
2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
CID 14706940
(E)-1-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-3-phenylprop-2-en-1-one
CID 139080818
(3R,4aR,8aR)-5,8a-dimethyl-3-(6-methylhepta-1,5-dien-2-yl)-2,3,4,4a,7,8-hexahydro-1H-naphthalene
CID 71569019
(1R,5Z,9S)-9-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-6-methyl-2-methylidenecyclodec-5-en-1-ol
CID 162865550
methyl 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 101479375
(4R)-3-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carbonyl)-4-benzyl-1,3-oxazolidin-2-one
CID 154708798
(4aS,6S,8aR)-4,8a-dimethyl-6-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one
CID 102135965
1-ethenyl-4-(6-methoxy-6-methylhepta-2,4-dien-2-yl)-1-methyl-2-prop-1-en-2-ylcyclohexane
CID 73189550
7-(3-hydroxyprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carbaldehyde
CID 163068555
methyl (2Z,4E)-2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhepta-2,4-dienoate
CID 162927648

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-methylhepta-3,5-dien-2-ol?
The IUPAC name of (3E,5E)-6-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-methylhepta-3,5-dien-2-ol (CID 154708795) is (3E,5E)-6-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-methylhepta-3,5-dien-2-ol.
What is the SMILES notation for (3E,5E)-6-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-methylhepta-3,5-dien-2-ol?
The canonical SMILES for (3E,5E)-6-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-methylhepta-3,5-dien-2-ol is CC1=CCC[C@@]2(C)CC[C@H](/C(C)=C/C=C/C(C)(C)O)C[C@H]12.
What is the InChIKey of (3E,5E)-6-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-methylhepta-3,5-dien-2-ol?
The InChIKey is WUYSCLIAAVUORQ-KSDBXKHOSA-N. The full InChI is InChI=1S/C20H32O/c1-15(8-6-11-19(3,4)21)17-10-13-20(5)12-7-9-16(2)18(20)14-17/h6,8-9,11,17-18,21H,7,10,12-14H2,1-5H3/b11-6+,15-8+/t17-,18+,20-/m0/s1.
What are the key properties of (3E,5E)-6-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-methylhepta-3,5-dien-2-ol?
(3E,5E)-6-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-methylhepta-3,5-dien-2-ol has a molecular weight of 288.48 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-methylhepta-3,5-dien-2-ol is sourced from PubChem (CID 154708795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).