(5R)-4-methoxy-8-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]-5,7,8-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

C31H44O3 — CID 164674159

IUPAC(5R)-4-methoxy-8-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]-5,7,8-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESC=C(C)/C=C/C1=C(OC)[C@@]2(CC=C(C)C)CC(CC=C(C)C)C(C)(CC=C(C)C)C(C1=O)C2=O
InChIInChI=1S/C31H44O3/c1-20(2)11-13-24-19-31(18-16-23(7)8)28(33)26(30(24,9)17-15-22(5)6)27(32)25(29(31)34-10)14-12-21(3)4/h11-12,14-16,24,26H,3,13,17-19H2,1-2,4-10H3/b14-12+/t24?,26?,30?,31-/m0/s1
InChIKeyKMRUVTVHFBCZQN-WMACWJAKSA-N
MW464.69 g/mol
LogP7.87
Rot. Bonds9

About (5R)-4-methoxy-8-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]-5,7,8-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

(5R)-4-methoxy-8-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]-5,7,8-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 164674159) has the molecular formula C31H44O3 and a molecular weight of 464.69 g/mol. Its IUPAC name is (5R)-4-methoxy-8-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]-5,7,8-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

Compound Name(5R)-4-methoxy-8-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]-5,7,8-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID164674159
Molecular FormulaC31H44O3
Molecular Weight464.69 g/mol
Exact Mass464.33
IUPAC Name(5R)-4-methoxy-8-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]-5,7,8-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESC=C(C)/C=C/C1=C(OC)[C@@]2(CC=C(C)C)CC(CC=C(C)C)C(C)(CC=C(C)C)C(C1=O)C2=O
InChIInChI=1S/C31H44O3/c1-20(2)11-13-24-19-31(18-16-23(7)8)28(33)26(30(24,9)17-15-22(5)6)27(32)25(29(31)34-10)14-12-21(3)4/h11-12,14-16,24,26H,3,13,17-19H2,1-2,4-10H3/b14-12+/t24?,26?,30?,31-/m0/s1
InChIKeyKMRUVTVHFBCZQN-WMACWJAKSA-N
XLogP7.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 (5R)-4-methoxy-8-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]-5,7,8-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The IUPAC name of (5R)-4-methoxy-8-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]-5,7,8-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (CID 164674159) is (5R)-4-methoxy-8-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]-5,7,8-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.
What is the SMILES notation for (5R)-4-methoxy-8-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]-5,7,8-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The canonical SMILES for (5R)-4-methoxy-8-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]-5,7,8-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is C=C(C)/C=C/C1=C(OC)[C@@]2(CC=C(C)C)CC(CC=C(C)C)C(C)(CC=C(C)C)C(C1=O)C2=O.
What is the InChIKey of (5R)-4-methoxy-8-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]-5,7,8-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The InChIKey is KMRUVTVHFBCZQN-WMACWJAKSA-N. The full InChI is InChI=1S/C31H44O3/c1-20(2)11-13-24-19-31(18-16-23(7)8)28(33)26(30(24,9)17-15-22(5)6)27(32)25(29(31)34-10)14-12-21(3)4/h11-12,14-16,24,26H,3,13,17-19H2,1-2,4-10H3/b14-12+/t24?,26?,30?,31-/m0/s1.
What are the key properties of (5R)-4-methoxy-8-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]-5,7,8-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
(5R)-4-methoxy-8-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]-5,7,8-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 464.69 g/mol, XLogP of 7.87, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-methoxy-8-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]-5,7,8-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 164674159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).