acetic acid;3,5-dihydroxy-4-[[(1R,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one

C32H48O7 — CID 72943796

IUPACacetic acid;3,5-dihydroxy-4-[[(1R,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
SMILESC=C(C)[C@@H]1CC[C@@](C)(O)[C@@H]1CC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O.CC(=O)O
InChIInChI=1S/C30H44O5.C2H4O2/c1-17(2)10-14-30(15-11-18(3)4)27(33)22(26(32)24(28(30)34)25(31)20(7)8)16-23-21(19(5)6)12-13-29(23,9)35;1-2(3)4/h10-11,20-21,23,32-33,35H,5,12-16H2,1-4,6-9H3;1H3,(H,3,4)/t21-,23+,29+;/m0./s1
InChIKeyKUMYITUKPOFAHX-CGTIGIBHSA-N
MW544.73 g/mol
LogP6.95
Rot. Bonds9

About acetic acid;3,5-dihydroxy-4-[[(1R,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one

acetic acid;3,5-dihydroxy-4-[[(1R,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one (PubChem CID 72943796) has the molecular formula C32H48O7 and a molecular weight of 544.73 g/mol. Its IUPAC name is acetic acid;3,5-dihydroxy-4-[[(1R,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Nameacetic acid;3,5-dihydroxy-4-[[(1R,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
PubChem CID72943796
Molecular FormulaC32H48O7
Molecular Weight544.73 g/mol
Exact Mass544.34
IUPAC Nameacetic acid;3,5-dihydroxy-4-[[(1R,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
SMILESC=C(C)[C@@H]1CC[C@@](C)(O)[C@@H]1CC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O.CC(=O)O
InChIInChI=1S/C30H44O5.C2H4O2/c1-17(2)10-14-30(15-11-18(3)4)27(33)22(26(32)24(28(30)34)25(31)20(7)8)16-23-21(19(5)6)12-13-29(23,9)35;1-2(3)4/h10-11,20-21,23,32-33,35H,5,12-16H2,1-4,6-9H3;1H3,(H,3,4)/t21-,23+,29+;/m0./s1
InChIKeyKUMYITUKPOFAHX-CGTIGIBHSA-N
XLogP6.95
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.73
LogP ≤ 56.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze acetic acid;3,5-dihydroxy-4-[[(1R,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one 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

(6Z)-5-hydroxy-4-[[(1S,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
CID 14502638
4-hydroxy-5-(2-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione
CID 101082501
3,5-dihydroxy-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 21264694
(3R)-8-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 101473446
(3S,3aR,5R,7S,7aS)-3,5',7-trihydroxy-3,7-dimethyl-4'-(3-methylbutanoyl)-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,6'-cyclohex-4-ene]-1',3'-dione
CID 162928854
6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxypropan-2-yl)but-2-enyl]-3,5-dihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 135068880
(6E)-5-hydroxy-6-(1-hydroxy-2-methylbutylidene)-4-[(1S,2S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-2-(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
CID 177482562
2-(3,7-dimethyloctanoyl)-3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 21264720
2-(2,3-dimethylbutanoyl)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 75072095
4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one
CID 101458574
(1S,5S)-8-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 101491236
3-hydroxy-5-methyl-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 67656614

Frequently Asked Questions

What is the IUPAC name of acetic acid;3,5-dihydroxy-4-[[(1R,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of acetic acid;3,5-dihydroxy-4-[[(1R,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one (CID 72943796) is acetic acid;3,5-dihydroxy-4-[[(1R,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for acetic acid;3,5-dihydroxy-4-[[(1R,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for acetic acid;3,5-dihydroxy-4-[[(1R,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one is C=C(C)[C@@H]1CC[C@@](C)(O)[C@@H]1CC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O.CC(=O)O.
What is the InChIKey of acetic acid;3,5-dihydroxy-4-[[(1R,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
The InChIKey is KUMYITUKPOFAHX-CGTIGIBHSA-N. The full InChI is InChI=1S/C30H44O5.C2H4O2/c1-17(2)10-14-30(15-11-18(3)4)27(33)22(26(32)24(28(30)34)25(31)20(7)8)16-23-21(19(5)6)12-13-29(23,9)35;1-2(3)4/h10-11,20-21,23,32-33,35H,5,12-16H2,1-4,6-9H3;1H3,(H,3,4)/t21-,23+,29+;/m0./s1.
What are the key properties of acetic acid;3,5-dihydroxy-4-[[(1R,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
acetic acid;3,5-dihydroxy-4-[[(1R,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one has a molecular weight of 544.73 g/mol, XLogP of 6.95, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3,5-dihydroxy-4-[[(1R,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 72943796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).