1-[(1R,2S,7aS)-2-(hydroxymethyl)-1,7,7,7a-tetramethyl-2,3,5,6-tetrahydroinden-1-yl]-4-methylpent-3-en-2-ol

C20H34O2 — CID 15480767

IUPAC1-[(1R,2S,7aS)-2-(hydroxymethyl)-1,7,7,7a-tetramethyl-2,3,5,6-tetrahydroinden-1-yl]-4-methylpent-3-en-2-ol
SMILESCC(C)=CC(O)C[C@]1(C)[C@@H](CO)CC2=CCCC(C)(C)[C@@]21C
InChIInChI=1S/C20H34O2/c1-14(2)10-17(22)12-19(5)16(13-21)11-15-8-7-9-18(3,4)20(15,19)6/h8,10,16-17,21-22H,7,9,11-13H2,1-6H3/t16-,17?,19-,20-/m1/s1
InChIKeyQJFRTUQMHGTNLS-KGYQZRGHSA-N
MW306.49 g/mol
LogP4.47
Rot. Bonds4

About 1-[(1R,2S,7aS)-2-(hydroxymethyl)-1,7,7,7a-tetramethyl-2,3,5,6-tetrahydroinden-1-yl]-4-methylpent-3-en-2-ol

1-[(1R,2S,7aS)-2-(hydroxymethyl)-1,7,7,7a-tetramethyl-2,3,5,6-tetrahydroinden-1-yl]-4-methylpent-3-en-2-ol (PubChem CID 15480767) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 1-[(1R,2S,7aS)-2-(hydroxymethyl)-1,7,7,7a-tetramethyl-2,3,5,6-tetrahydroinden-1-yl]-4-methylpent-3-en-2-ol.

Molecular Properties

Compound Name1-[(1R,2S,7aS)-2-(hydroxymethyl)-1,7,7,7a-tetramethyl-2,3,5,6-tetrahydroinden-1-yl]-4-methylpent-3-en-2-ol
PubChem CID15480767
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name1-[(1R,2S,7aS)-2-(hydroxymethyl)-1,7,7,7a-tetramethyl-2,3,5,6-tetrahydroinden-1-yl]-4-methylpent-3-en-2-ol
SMILESCC(C)=CC(O)C[C@]1(C)[C@@H](CO)CC2=CCCC(C)(C)[C@@]21C
InChIInChI=1S/C20H34O2/c1-14(2)10-17(22)12-19(5)16(13-21)11-15-8-7-9-18(3,4)20(15,19)6/h8,10,16-17,21-22H,7,9,11-13H2,1-6H3/t16-,17?,19-,20-/m1/s1
InChIKeyQJFRTUQMHGTNLS-KGYQZRGHSA-N
XLogP4.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Tacalcitol
CID 5283734
1,4,4,7a-tetramethyl-2,4,5,7a-tetrahydro-1H-inden-2-ol
CID 66963592
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,6R)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 42636562
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 42636588
(1r,3r)-5-[(2e)-2-[(1r,3as,7ar)-1-[(2r,3s)-3-(2-Hydroxyethyl)nonan-2-Yl]-7a-Methyl-2,3,3a,5,6,7-Hexahydro-1h-Inden-4-Ylidene]ethylidene]-2-Methylidene-Cyclohexane-1,3-Diol
CID 92045001
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydroxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
CID 9802785
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3S)-3-(2-hydroxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
CID 25231494
(1r,3r,7e,17beta)-17-[(2r)-5-Hydroxypentan-2-Yl]-2-Methylidene-9,10-Secoestra-5,7-Diene-1,3-Diol
CID 46901277
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6S)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 16734921
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 53321751
24-Methylene-cholest-5-en-3beta,7beta,19-triol
CID 12069908
Vetivenol
CID 3085365

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,7aS)-2-(hydroxymethyl)-1,7,7,7a-tetramethyl-2,3,5,6-tetrahydroinden-1-yl]-4-methylpent-3-en-2-ol?
The IUPAC name of 1-[(1R,2S,7aS)-2-(hydroxymethyl)-1,7,7,7a-tetramethyl-2,3,5,6-tetrahydroinden-1-yl]-4-methylpent-3-en-2-ol (CID 15480767) is 1-[(1R,2S,7aS)-2-(hydroxymethyl)-1,7,7,7a-tetramethyl-2,3,5,6-tetrahydroinden-1-yl]-4-methylpent-3-en-2-ol.
What is the SMILES notation for 1-[(1R,2S,7aS)-2-(hydroxymethyl)-1,7,7,7a-tetramethyl-2,3,5,6-tetrahydroinden-1-yl]-4-methylpent-3-en-2-ol?
The canonical SMILES for 1-[(1R,2S,7aS)-2-(hydroxymethyl)-1,7,7,7a-tetramethyl-2,3,5,6-tetrahydroinden-1-yl]-4-methylpent-3-en-2-ol is CC(C)=CC(O)C[C@]1(C)[C@@H](CO)CC2=CCCC(C)(C)[C@@]21C.
What is the InChIKey of 1-[(1R,2S,7aS)-2-(hydroxymethyl)-1,7,7,7a-tetramethyl-2,3,5,6-tetrahydroinden-1-yl]-4-methylpent-3-en-2-ol?
The InChIKey is QJFRTUQMHGTNLS-KGYQZRGHSA-N. The full InChI is InChI=1S/C20H34O2/c1-14(2)10-17(22)12-19(5)16(13-21)11-15-8-7-9-18(3,4)20(15,19)6/h8,10,16-17,21-22H,7,9,11-13H2,1-6H3/t16-,17?,19-,20-/m1/s1.
What are the key properties of 1-[(1R,2S,7aS)-2-(hydroxymethyl)-1,7,7,7a-tetramethyl-2,3,5,6-tetrahydroinden-1-yl]-4-methylpent-3-en-2-ol?
1-[(1R,2S,7aS)-2-(hydroxymethyl)-1,7,7,7a-tetramethyl-2,3,5,6-tetrahydroinden-1-yl]-4-methylpent-3-en-2-ol has a molecular weight of 306.49 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,7aS)-2-(hydroxymethyl)-1,7,7,7a-tetramethyl-2,3,5,6-tetrahydroinden-1-yl]-4-methylpent-3-en-2-ol is sourced from PubChem (CID 15480767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).