(4aS,5S,8aS)-4,4,7,8a-tetramethyl-8-(3-methylpent-3-enyl)-1,2,3,4a,5,6-hexahydronaphthalene-1,5-diol

C20H34O2 — CID 91357657

IUPAC(4aS,5S,8aS)-4,4,7,8a-tetramethyl-8-(3-methylpent-3-enyl)-1,2,3,4a,5,6-hexahydronaphthalene-1,5-diol
SMILESCC=C(C)CCC1=C(C)C[C@H](O)[C@H]2C(C)(C)CCC(O)[C@]12C
InChIInChI=1S/C20H34O2/c1-7-13(2)8-9-15-14(3)12-16(21)18-19(4,5)11-10-17(22)20(15,18)6/h7,16-18,21-22H,8-12H2,1-6H3/t16-,17?,18-,20-/m0/s1
InChIKeyUMBZCWVTZLJKDW-OLOOMHLZSA-N
MW306.49 g/mol
LogP4.62
Rot. Bonds3

About (4aS,5S,8aS)-4,4,7,8a-tetramethyl-8-(3-methylpent-3-enyl)-1,2,3,4a,5,6-hexahydronaphthalene-1,5-diol

(4aS,5S,8aS)-4,4,7,8a-tetramethyl-8-(3-methylpent-3-enyl)-1,2,3,4a,5,6-hexahydronaphthalene-1,5-diol (PubChem CID 91357657) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (4aS,5S,8aS)-4,4,7,8a-tetramethyl-8-(3-methylpent-3-enyl)-1,2,3,4a,5,6-hexahydronaphthalene-1,5-diol.

Molecular Properties

Compound Name(4aS,5S,8aS)-4,4,7,8a-tetramethyl-8-(3-methylpent-3-enyl)-1,2,3,4a,5,6-hexahydronaphthalene-1,5-diol
PubChem CID91357657
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(4aS,5S,8aS)-4,4,7,8a-tetramethyl-8-(3-methylpent-3-enyl)-1,2,3,4a,5,6-hexahydronaphthalene-1,5-diol
SMILESCC=C(C)CCC1=C(C)C[C@H](O)[C@H]2C(C)(C)CCC(O)[C@]12C
InChIInChI=1S/C20H34O2/c1-7-13(2)8-9-15-14(3)12-16(21)18-19(4,5)11-10-17(22)20(15,18)6/h7,16-18,21-22H,8-12H2,1-6H3/t16-,17?,18-,20-/m0/s1
InChIKeyUMBZCWVTZLJKDW-OLOOMHLZSA-N
XLogP4.62
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 ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,8aS)-4,4,7,8a-tetramethyl-8-(3-methylpent-3-enyl)-1,2,3,4a,5,6-hexahydronaphthalene-1,5-diol?
The IUPAC name of (4aS,5S,8aS)-4,4,7,8a-tetramethyl-8-(3-methylpent-3-enyl)-1,2,3,4a,5,6-hexahydronaphthalene-1,5-diol (CID 91357657) is (4aS,5S,8aS)-4,4,7,8a-tetramethyl-8-(3-methylpent-3-enyl)-1,2,3,4a,5,6-hexahydronaphthalene-1,5-diol.
What is the SMILES notation for (4aS,5S,8aS)-4,4,7,8a-tetramethyl-8-(3-methylpent-3-enyl)-1,2,3,4a,5,6-hexahydronaphthalene-1,5-diol?
The canonical SMILES for (4aS,5S,8aS)-4,4,7,8a-tetramethyl-8-(3-methylpent-3-enyl)-1,2,3,4a,5,6-hexahydronaphthalene-1,5-diol is CC=C(C)CCC1=C(C)C[C@H](O)[C@H]2C(C)(C)CCC(O)[C@]12C.
What is the InChIKey of (4aS,5S,8aS)-4,4,7,8a-tetramethyl-8-(3-methylpent-3-enyl)-1,2,3,4a,5,6-hexahydronaphthalene-1,5-diol?
The InChIKey is UMBZCWVTZLJKDW-OLOOMHLZSA-N. The full InChI is InChI=1S/C20H34O2/c1-7-13(2)8-9-15-14(3)12-16(21)18-19(4,5)11-10-17(22)20(15,18)6/h7,16-18,21-22H,8-12H2,1-6H3/t16-,17?,18-,20-/m0/s1.
What are the key properties of (4aS,5S,8aS)-4,4,7,8a-tetramethyl-8-(3-methylpent-3-enyl)-1,2,3,4a,5,6-hexahydronaphthalene-1,5-diol?
(4aS,5S,8aS)-4,4,7,8a-tetramethyl-8-(3-methylpent-3-enyl)-1,2,3,4a,5,6-hexahydronaphthalene-1,5-diol has a molecular weight of 306.49 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,8aS)-4,4,7,8a-tetramethyl-8-(3-methylpent-3-enyl)-1,2,3,4a,5,6-hexahydronaphthalene-1,5-diol is sourced from PubChem (CID 91357657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).