(1S,2R,4aS,8aS)-1-[(1S)-1-hydroxy-3-methylpenta-2,4-dienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

C20H34O2 — CID 57062192

IUPAC(1S,2R,4aS,8aS)-1-[(1S)-1-hydroxy-3-methylpenta-2,4-dienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESC=CC(C)=C[C@H](O)[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C20H34O2/c1-7-14(2)13-15(21)17-19(5)11-8-10-18(3,4)16(19)9-12-20(17,6)22/h7,13,15-17,21-22H,1,8-12H2,2-6H3/t15-,16-,17+,19-,20+/m0/s1
InChIKeyIBUYKFNCAOWMBA-VBYALHQYSA-N
MW306.49 g/mol
LogP4.47
Rot. Bonds3

About (1S,2R,4aS,8aS)-1-[(1S)-1-hydroxy-3-methylpenta-2,4-dienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

(1S,2R,4aS,8aS)-1-[(1S)-1-hydroxy-3-methylpenta-2,4-dienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (PubChem CID 57062192) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1S,2R,4aS,8aS)-1-[(1S)-1-hydroxy-3-methylpenta-2,4-dienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name(1S,2R,4aS,8aS)-1-[(1S)-1-hydroxy-3-methylpenta-2,4-dienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
PubChem CID57062192
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1S,2R,4aS,8aS)-1-[(1S)-1-hydroxy-3-methylpenta-2,4-dienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESC=CC(C)=C[C@H](O)[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C20H34O2/c1-7-14(2)13-15(21)17-19(5)11-8-10-18(3,4)16(19)9-12-20(17,6)22/h7,13,15-17,21-22H,1,8-12H2,2-6H3/t15-,16-,17+,19-,20+/m0/s1
InChIKeyIBUYKFNCAOWMBA-VBYALHQYSA-N
XLogP4.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,4aS,8aS)-1-[(1S)-1-hydroxy-3-methylpenta-2,4-dienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol with MolForge

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Related Compounds

(2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 91753529
(1S,2R,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 124561700
1-[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethane-1,2-diol
CID 11032939
(1S,2S,4aS,8aS)-1-[hydroxy(phenyl)methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 134875366
2,5,5,8a-tetramethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 14380806
(2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 91747195
(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde
CID 11390781
2,5,5,8a-tetramethyl-1-(2-methylpropyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 162276385
(1S,2R,4aS,8aS)-1-[(3,5-dimethoxyphenyl)-hydroxymethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 70676508
(1R,2R,4aR,8aS)-2,5,5,8a-tetramethyl-1-[(1E,3E)-3-methylpenta-1,3-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 162910498
2,5,5,8a-tetramethyl-1-(3-methylpent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 14137608
(1R,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1-(3-methylpent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 173182410

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,8aS)-1-[(1S)-1-hydroxy-3-methylpenta-2,4-dienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The IUPAC name of (1S,2R,4aS,8aS)-1-[(1S)-1-hydroxy-3-methylpenta-2,4-dienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (CID 57062192) is (1S,2R,4aS,8aS)-1-[(1S)-1-hydroxy-3-methylpenta-2,4-dienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.
What is the SMILES notation for (1S,2R,4aS,8aS)-1-[(1S)-1-hydroxy-3-methylpenta-2,4-dienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The canonical SMILES for (1S,2R,4aS,8aS)-1-[(1S)-1-hydroxy-3-methylpenta-2,4-dienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is C=CC(C)=C[C@H](O)[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O.
What is the InChIKey of (1S,2R,4aS,8aS)-1-[(1S)-1-hydroxy-3-methylpenta-2,4-dienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The InChIKey is IBUYKFNCAOWMBA-VBYALHQYSA-N. The full InChI is InChI=1S/C20H34O2/c1-7-14(2)13-15(21)17-19(5)11-8-10-18(3,4)16(19)9-12-20(17,6)22/h7,13,15-17,21-22H,1,8-12H2,2-6H3/t15-,16-,17+,19-,20+/m0/s1.
What are the key properties of (1S,2R,4aS,8aS)-1-[(1S)-1-hydroxy-3-methylpenta-2,4-dienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
(1S,2R,4aS,8aS)-1-[(1S)-1-hydroxy-3-methylpenta-2,4-dienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol has a molecular weight of 306.49 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aS,8aS)-1-[(1S)-1-hydroxy-3-methylpenta-2,4-dienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 57062192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).