(3S,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-4-one

C23H34O4 — CID 71109639

IUPAC(3S,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-4-one
SMILESCOC1=CC(=O)[C@@H]2C(C)(CCC=C(C)C)C3C[C@@]1(CC=C(C)C)[C@@]2(OC)O3
InChIInChI=1S/C23H34O4/c1-15(2)9-8-11-21(5)19-14-22(12-10-16(3)4)18(25-6)13-17(24)20(21)23(22,26-7)27-19/h9-10,13,19-20H,8,11-12,14H2,1-7H3/t19?,20-,21?,22-,23+/m1/s1
InChIKeyIDVBPWIDPLURRA-GUFMVXCRSA-N
MW374.52 g/mol
LogP4.96
Rot. Bonds7

About (3S,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-4-one

(3S,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-4-one (PubChem CID 71109639) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is (3S,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-4-one.

Molecular Properties

Compound Name(3S,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-4-one
PubChem CID71109639
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name(3S,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-4-one
SMILESCOC1=CC(=O)[C@@H]2C(C)(CCC=C(C)C)C3C[C@@]1(CC=C(C)C)[C@@]2(OC)O3
InChIInChI=1S/C23H34O4/c1-15(2)9-8-11-21(5)19-14-22(12-10-16(3)4)18(25-6)13-17(24)20(21)23(22,26-7)27-19/h9-10,13,19-20H,8,11-12,14H2,1-7H3/t19?,20-,21?,22-,23+/m1/s1
InChIKeyIDVBPWIDPLURRA-GUFMVXCRSA-N
XLogP4.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-4-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 (3S,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-4-one?
The IUPAC name of (3S,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-4-one (CID 71109639) is (3S,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-4-one.
What is the SMILES notation for (3S,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-4-one?
The canonical SMILES for (3S,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-4-one is COC1=CC(=O)[C@@H]2C(C)(CCC=C(C)C)C3C[C@@]1(CC=C(C)C)[C@@]2(OC)O3.
What is the InChIKey of (3S,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-4-one?
The InChIKey is IDVBPWIDPLURRA-GUFMVXCRSA-N. The full InChI is InChI=1S/C23H34O4/c1-15(2)9-8-11-21(5)19-14-22(12-10-16(3)4)18(25-6)13-17(24)20(21)23(22,26-7)27-19/h9-10,13,19-20H,8,11-12,14H2,1-7H3/t19?,20-,21?,22-,23+/m1/s1.
What are the key properties of (3S,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-4-one?
(3S,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-4-one has a molecular weight of 374.52 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-4-one is sourced from PubChem (CID 71109639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).