(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(5-methylfuran-2-yl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one

C18H24O3 — CID 11493004

IUPAC(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(5-methylfuran-2-yl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESCc1ccc(/C=C2\C[C@@]3(C)C(CCC[C@@H]3O)C(C)C2=O)o1
InChIInChI=1S/C18H24O3/c1-11-7-8-14(21-11)9-13-10-18(3)15(12(2)17(13)20)5-4-6-16(18)19/h7-9,12,15-16,19H,4-6,10H2,1-3H3/b13-9+/t12?,15?,16-,18-/m0/s1
InChIKeyNVAGJJKGCMYXDK-IVFUIHHNSA-N
MW288.39 g/mol
LogP3.75
Rot. Bonds1

About (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(5-methylfuran-2-yl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one

(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(5-methylfuran-2-yl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one (PubChem CID 11493004) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(5-methylfuran-2-yl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(5-methylfuran-2-yl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
PubChem CID11493004
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(5-methylfuran-2-yl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESCc1ccc(/C=C2\C[C@@]3(C)C(CCC[C@@H]3O)C(C)C2=O)o1
InChIInChI=1S/C18H24O3/c1-11-7-8-14(21-11)9-13-10-18(3)15(12(2)17(13)20)5-4-6-16(18)19/h7-9,12,15-16,19H,4-6,10H2,1-3H3/b13-9+/t12?,15?,16-,18-/m0/s1
InChIKeyNVAGJJKGCMYXDK-IVFUIHHNSA-N
XLogP3.75
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(5-methylfuran-2-yl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(5-methylfuran-2-yl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one (CID 11493004) is (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(5-methylfuran-2-yl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(5-methylfuran-2-yl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(5-methylfuran-2-yl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one is Cc1ccc(/C=C2\C[C@@]3(C)C(CCC[C@@H]3O)C(C)C2=O)o1.
What is the InChIKey of (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(5-methylfuran-2-yl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The InChIKey is NVAGJJKGCMYXDK-IVFUIHHNSA-N. The full InChI is InChI=1S/C18H24O3/c1-11-7-8-14(21-11)9-13-10-18(3)15(12(2)17(13)20)5-4-6-16(18)19/h7-9,12,15-16,19H,4-6,10H2,1-3H3/b13-9+/t12?,15?,16-,18-/m0/s1.
What are the key properties of (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(5-methylfuran-2-yl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(5-methylfuran-2-yl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one has a molecular weight of 288.39 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(5-methylfuran-2-yl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 11493004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).