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

C30H44O4 — CID 162909437

IUPAC(1S,5S,7S,8R)-4-hydroxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(C(=O)C(C)C)C(=O)C=C2O
InChIInChI=1S/C30H44O4/c1-19(2)11-10-15-28(9)23(13-12-20(3)4)18-29(16-14-21(5)6)24(31)17-25(32)30(28,27(29)34)26(33)22(7)8/h11-12,14,17,22-23,31H,10,13,15-16,18H2,1-9H3/t23-,28+,29-,30-/m0/s1
InChIKeyRHKSFHIGXAOZKO-UUAGDVGUSA-N
MW468.68 g/mol
LogP7.26
Rot. Bonds9

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

(1S,5S,7S,8R)-4-hydroxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 162909437) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is (1S,5S,7S,8R)-4-hydroxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

Compound Name(1S,5S,7S,8R)-4-hydroxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID162909437
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name(1S,5S,7S,8R)-4-hydroxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(C(=O)C(C)C)C(=O)C=C2O
InChIInChI=1S/C30H44O4/c1-19(2)11-10-15-28(9)23(13-12-20(3)4)18-29(16-14-21(5)6)24(31)17-25(32)30(28,27(29)34)26(33)22(7)8/h11-12,14,17,22-23,31H,10,13,15-16,18H2,1-9H3/t23-,28+,29-,30-/m0/s1
InChIKeyRHKSFHIGXAOZKO-UUAGDVGUSA-N
XLogP7.26
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
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 (1S,5S,7S,8R)-4-hydroxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione with MolForge

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

Launch Full Analysis

Related Compounds

Hyperforin
CID 441298
Adhyperforin
CID 44427225
Acurea
CID 3662
Colupone
CID 6482366
(1S,5S,7R,8S)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 45112300
b-Lupulinic acid
CID 51397980
5-Hydroxy-4,6,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
CID 57965774
Adlupone
CID 15558371
4-Hydroxy-5-isobutyryl-6-methyl-1,3,7-tris-(3-methyl-but-2-enyl)-6-(4-methyl-pent-3-enyl)-bicyclo[3.3.1]non-3-ene-2,9-dione
CID 5288591
3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
CID 44567043
3,5-dihydroxy-4-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-2-(2-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 122178962
3,5-dihydroxy-4-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-2-(2-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 132555337

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S,8R)-4-hydroxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The IUPAC name of (1S,5S,7S,8R)-4-hydroxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione (CID 162909437) is (1S,5S,7S,8R)-4-hydroxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione.
What is the SMILES notation for (1S,5S,7S,8R)-4-hydroxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The canonical SMILES for (1S,5S,7S,8R)-4-hydroxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione is CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(C(=O)C(C)C)C(=O)C=C2O.
What is the InChIKey of (1S,5S,7S,8R)-4-hydroxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The InChIKey is RHKSFHIGXAOZKO-UUAGDVGUSA-N. The full InChI is InChI=1S/C30H44O4/c1-19(2)11-10-15-28(9)23(13-12-20(3)4)18-29(16-14-21(5)6)24(31)17-25(32)30(28,27(29)34)26(33)22(7)8/h11-12,14,17,22-23,31H,10,13,15-16,18H2,1-9H3/t23-,28+,29-,30-/m0/s1.
What are the key properties of (1S,5S,7S,8R)-4-hydroxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
(1S,5S,7S,8R)-4-hydroxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-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, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S,8R)-4-hydroxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 162909437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).