(1R,5R,7S)-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione

C30H44O4 — CID 101442297

IUPAC(1R,5R,7S)-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCC(C)=CCC1=C(O)[C@@]2(CC=C(C)C)C[C@H](CC=C(C)C)C(C)(C)[C@@](C(=O)C(C)C)(C1=O)C2=O
InChIInChI=1S/C30H44O4/c1-18(2)11-13-22-17-29(16-15-20(5)6)25(32)23(14-12-19(3)4)26(33)30(27(29)34,28(22,9)10)24(31)21(7)8/h11-12,15,21-22,32H,13-14,16-17H2,1-10H3/t22-,29+,30-/m0/s1
InChIKeyRPDSURNYPWBNQV-KBTGMKBMSA-N
MW468.68 g/mol
LogP7.26
Rot. Bonds8

About (1R,5R,7S)-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione

(1R,5R,7S)-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 101442297) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is (1R,5R,7S)-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

Compound Name(1R,5R,7S)-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID101442297
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name(1R,5R,7S)-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCC(C)=CCC1=C(O)[C@@]2(CC=C(C)C)C[C@H](CC=C(C)C)C(C)(C)[C@@](C(=O)C(C)C)(C1=O)C2=O
InChIInChI=1S/C30H44O4/c1-18(2)11-13-22-17-29(16-15-20(5)6)25(32)23(14-12-19(3)4)26(33)30(27(29)34,28(22,9)10)24(31)21(7)8/h11-12,15,21-22,32H,13-14,16-17H2,1-10H3/t22-,29+,30-/m0/s1
InChIKeyRPDSURNYPWBNQV-KBTGMKBMSA-N
XLogP7.26
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,5R,7S)-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,7S)-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The IUPAC name of (1R,5R,7S)-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione (CID 101442297) is (1R,5R,7S)-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione.
What is the SMILES notation for (1R,5R,7S)-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The canonical SMILES for (1R,5R,7S)-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione is CC(C)=CCC1=C(O)[C@@]2(CC=C(C)C)C[C@H](CC=C(C)C)C(C)(C)[C@@](C(=O)C(C)C)(C1=O)C2=O.
What is the InChIKey of (1R,5R,7S)-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The InChIKey is RPDSURNYPWBNQV-KBTGMKBMSA-N. The full InChI is InChI=1S/C30H44O4/c1-18(2)11-13-22-17-29(16-15-20(5)6)25(32)23(14-12-19(3)4)26(33)30(27(29)34,28(22,9)10)24(31)21(7)8/h11-12,15,21-22,32H,13-14,16-17H2,1-10H3/t22-,29+,30-/m0/s1.
What are the key properties of (1R,5R,7S)-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
(1R,5R,7S)-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 468.68 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7S)-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 101442297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).