(3Z,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one

C17H28O2 — CID 68963260

IUPAC(3Z,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESCCC(C)/C=C1/C[C@@]2(C)C(CCC[C@@H]2O)C(C)C1=O
InChIInChI=1S/C17H28O2/c1-5-11(2)9-13-10-17(4)14(12(3)16(13)19)7-6-8-15(17)18/h9,11-12,14-15,18H,5-8,10H2,1-4H3/b13-9-/t11?,12?,14?,15-,17-/m0/s1
InChIKeyHHMGYLWVKWVOJK-FXMRHCFBSA-N
MW264.41 g/mol
LogP3.74
Rot. Bonds2

About (3Z,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one

(3Z,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one (PubChem CID 68963260) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is (3Z,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(3Z,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
PubChem CID68963260
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name(3Z,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESCCC(C)/C=C1/C[C@@]2(C)C(CCC[C@@H]2O)C(C)C1=O
InChIInChI=1S/C17H28O2/c1-5-11(2)9-13-10-17(4)14(12(3)16(13)19)7-6-8-15(17)18/h9,11-12,14-15,18H,5-8,10H2,1-4H3/b13-9-/t11?,12?,14?,15-,17-/m0/s1
InChIKeyHHMGYLWVKWVOJK-FXMRHCFBSA-N
XLogP3.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (3Z,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one (CID 68963260) is (3Z,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (3Z,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (3Z,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one is CCC(C)/C=C1/C[C@@]2(C)C(CCC[C@@H]2O)C(C)C1=O.
What is the InChIKey of (3Z,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The InChIKey is HHMGYLWVKWVOJK-FXMRHCFBSA-N. The full InChI is InChI=1S/C17H28O2/c1-5-11(2)9-13-10-17(4)14(12(3)16(13)19)7-6-8-15(17)18/h9,11-12,14-15,18H,5-8,10H2,1-4H3/b13-9-/t11?,12?,14?,15-,17-/m0/s1.
What are the key properties of (3Z,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
(3Z,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one has a molecular weight of 264.41 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(2-methylbutylidene)-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 68963260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).