(1S,3S,4R,4aS,8aS)-3,4,8,8a-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-ol

C20H32O — CID 101345915

IUPAC(1S,3S,4R,4aS,8aS)-3,4,8,8a-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-ol
SMILESC=C/C(C)=C/C[C@]1(C)[C@@H](C)C[C@H](O)[C@]2(C)C(C)=CCC[C@@H]12
InChIInChI=1S/C20H32O/c1-7-14(2)11-12-19(5)16(4)13-18(21)20(6)15(3)9-8-10-17(19)20/h7,9,11,16-18,21H,1,8,10,12-13H2,2-6H3/b14-11+/t16-,17-,18-,19+,20+/m0/s1
InChIKeyDFMJXLDPHLWJDW-OGCSDPQDSA-N
MW288.48 g/mol
LogP5.28
Rot. Bonds3

About (1S,3S,4R,4aS,8aS)-3,4,8,8a-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-ol

(1S,3S,4R,4aS,8aS)-3,4,8,8a-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-ol (PubChem CID 101345915) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (1S,3S,4R,4aS,8aS)-3,4,8,8a-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-ol.

Molecular Properties

Compound Name(1S,3S,4R,4aS,8aS)-3,4,8,8a-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-ol
PubChem CID101345915
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(1S,3S,4R,4aS,8aS)-3,4,8,8a-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-ol
SMILESC=C/C(C)=C/C[C@]1(C)[C@@H](C)C[C@H](O)[C@]2(C)C(C)=CCC[C@@H]12
InChIInChI=1S/C20H32O/c1-7-14(2)11-12-19(5)16(4)13-18(21)20(6)15(3)9-8-10-17(19)20/h7,9,11,16-18,21H,1,8,10,12-13H2,2-6H3/b14-11+/t16-,17-,18-,19+,20+/m0/s1
InChIKeyDFMJXLDPHLWJDW-OGCSDPQDSA-N
XLogP5.28
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 ≤ 55.28
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,4aS,8aS)-3,4,8,8a-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-ol?
The IUPAC name of (1S,3S,4R,4aS,8aS)-3,4,8,8a-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-ol (CID 101345915) is (1S,3S,4R,4aS,8aS)-3,4,8,8a-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-ol.
What is the SMILES notation for (1S,3S,4R,4aS,8aS)-3,4,8,8a-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-ol?
The canonical SMILES for (1S,3S,4R,4aS,8aS)-3,4,8,8a-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-ol is C=C/C(C)=C/C[C@]1(C)[C@@H](C)C[C@H](O)[C@]2(C)C(C)=CCC[C@@H]12.
What is the InChIKey of (1S,3S,4R,4aS,8aS)-3,4,8,8a-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-ol?
The InChIKey is DFMJXLDPHLWJDW-OGCSDPQDSA-N. The full InChI is InChI=1S/C20H32O/c1-7-14(2)11-12-19(5)16(4)13-18(21)20(6)15(3)9-8-10-17(19)20/h7,9,11,16-18,21H,1,8,10,12-13H2,2-6H3/b14-11+/t16-,17-,18-,19+,20+/m0/s1.
What are the key properties of (1S,3S,4R,4aS,8aS)-3,4,8,8a-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-ol?
(1S,3S,4R,4aS,8aS)-3,4,8,8a-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-ol has a molecular weight of 288.48 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,4aS,8aS)-3,4,8,8a-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-ol is sourced from PubChem (CID 101345915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).