(3E,4R,4aS,5S)-5-hydroxy-4-methyl-4a-prop-2-enyl-3-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one

C24H32O2 — CID 68966813

IUPAC(3E,4R,4aS,5S)-5-hydroxy-4-methyl-4a-prop-2-enyl-3-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESC=CC[C@@]12C(=CC(=O)/C(=C/C3=CC[C@H](C(=C)C)CC3)[C@@H]1C)CCC[C@@H]2O
InChIInChI=1S/C24H32O2/c1-5-13-24-17(4)21(14-18-9-11-19(12-10-18)16(2)3)22(25)15-20(24)7-6-8-23(24)26/h5,9,14-15,17,19,23,26H,1-2,6-8,10-13H2,3-4H3/b21-14+/t17-,19-,23-,24-/m0/s1
InChIKeyJYLFNQRBSUTGQI-XIHOINCCSA-N
MW352.52 g/mol
LogP5.47
Rot. Bonds4

About (3E,4R,4aS,5S)-5-hydroxy-4-methyl-4a-prop-2-enyl-3-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one

(3E,4R,4aS,5S)-5-hydroxy-4-methyl-4a-prop-2-enyl-3-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 68966813) has the molecular formula C24H32O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is (3E,4R,4aS,5S)-5-hydroxy-4-methyl-4a-prop-2-enyl-3-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(3E,4R,4aS,5S)-5-hydroxy-4-methyl-4a-prop-2-enyl-3-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID68966813
Molecular FormulaC24H32O2
Molecular Weight352.52 g/mol
Exact Mass352.24
IUPAC Name(3E,4R,4aS,5S)-5-hydroxy-4-methyl-4a-prop-2-enyl-3-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESC=CC[C@@]12C(=CC(=O)/C(=C/C3=CC[C@H](C(=C)C)CC3)[C@@H]1C)CCC[C@@H]2O
InChIInChI=1S/C24H32O2/c1-5-13-24-17(4)21(14-18-9-11-19(12-10-18)16(2)3)22(25)15-20(24)7-6-8-23(24)26/h5,9,14-15,17,19,23,26H,1-2,6-8,10-13H2,3-4H3/b21-14+/t17-,19-,23-,24-/m0/s1
InChIKeyJYLFNQRBSUTGQI-XIHOINCCSA-N
XLogP5.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E,4R,4aS,5S)-5-hydroxy-4-methyl-4a-prop-2-enyl-3-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,4R,4aS,5S)-5-hydroxy-4-methyl-4a-prop-2-enyl-3-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (3E,4R,4aS,5S)-5-hydroxy-4-methyl-4a-prop-2-enyl-3-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 68966813) is (3E,4R,4aS,5S)-5-hydroxy-4-methyl-4a-prop-2-enyl-3-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (3E,4R,4aS,5S)-5-hydroxy-4-methyl-4a-prop-2-enyl-3-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (3E,4R,4aS,5S)-5-hydroxy-4-methyl-4a-prop-2-enyl-3-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one is C=CC[C@@]12C(=CC(=O)/C(=C/C3=CC[C@H](C(=C)C)CC3)[C@@H]1C)CCC[C@@H]2O.
What is the InChIKey of (3E,4R,4aS,5S)-5-hydroxy-4-methyl-4a-prop-2-enyl-3-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is JYLFNQRBSUTGQI-XIHOINCCSA-N. The full InChI is InChI=1S/C24H32O2/c1-5-13-24-17(4)21(14-18-9-11-19(12-10-18)16(2)3)22(25)15-20(24)7-6-8-23(24)26/h5,9,14-15,17,19,23,26H,1-2,6-8,10-13H2,3-4H3/b21-14+/t17-,19-,23-,24-/m0/s1.
What are the key properties of (3E,4R,4aS,5S)-5-hydroxy-4-methyl-4a-prop-2-enyl-3-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(3E,4R,4aS,5S)-5-hydroxy-4-methyl-4a-prop-2-enyl-3-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 352.52 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R,4aS,5S)-5-hydroxy-4-methyl-4a-prop-2-enyl-3-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 68966813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).