(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

C25H36O5 — CID 177482562

IUPAC(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
SMILESC=C(C)C1CC[C@](C)(O)[C@@H]1C1=C(O)/C(=C(\O)C(C)CC)C(=O)C(CC=C(C)C)C1=O
InChIInChI=1S/C25H36O5/c1-8-15(6)21(26)19-23(28)17(10-9-13(2)3)22(27)18(24(19)29)20-16(14(4)5)11-12-25(20,7)30/h9,15-17,20,26,29-30H,4,8,10-12H2,1-3,5-7H3/b21-19-/t15?,16?,17?,20-,25-/m0/s1
InChIKeyIAXXUDSCVDXQEE-NIJMLMHZSA-N
MW416.56 g/mol
LogP5.13
Rot. Bonds6

About (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

(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 (PubChem CID 177482562) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177482562
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name(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
SMILESC=C(C)C1CC[C@](C)(O)[C@@H]1C1=C(O)/C(=C(\O)C(C)CC)C(=O)C(CC=C(C)C)C1=O
InChIInChI=1S/C25H36O5/c1-8-15(6)21(26)19-23(28)17(10-9-13(2)3)22(27)18(24(19)29)20-16(14(4)5)11-12-25(20,7)30/h9,15-17,20,26,29-30H,4,8,10-12H2,1-3,5-7H3/b21-19-/t15?,16?,17?,20-,25-/m0/s1
InChIKeyIAXXUDSCVDXQEE-NIJMLMHZSA-N
XLogP5.13
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
(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
(2R,4S,6R)-2-hydroxy-4-[(2R)-2-methylbutanoyl]-2,6-bis(3-methylbut-2-enyl)cyclohexane-1,3,5-trione
CID 162905227
4-hydroxy-4-(hydroxymethyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
CID 90991102
(4R)-3,4-dihydroxy-4-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one
CID 59356152
(4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
CID 46240111
4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
CID 11303021
trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
CID 90875361
trans-(4R,5S)-4-hydroxy-4-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
CID 90978110
(1S,2R,3S,6S)-3-ethenyl-3-methyl-2-phenyl-6-prop-1-en-2-ylcyclohexan-1-ol
CID 11357317
(1S,2R,5R,6S,8S)-5-hydroxy-8-[(1S,4R,6S,7R)-7-hydroxy-4-methyl-1-[(2S)-2-methylbutanoyl]-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptan-7-yl]-1,5-dimethyl-10-oxatricyclo[6.2.1.02,6]undecan-9-one
CID 56641419
4,5-dihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexane-1,3-dione
CID 42597221

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)C1CC[C@](C)(O)[C@@H]1C1=C(O)/C(=C(\O)C(C)CC)C(=O)C(CC=C(C)C)C1=O.
What is the InChIKey of (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?
The InChIKey is IAXXUDSCVDXQEE-NIJMLMHZSA-N. The full InChI is InChI=1S/C25H36O5/c1-8-15(6)21(26)19-23(28)17(10-9-13(2)3)22(27)18(24(19)29)20-16(14(4)5)11-12-25(20,7)30/h9,15-17,20,26,29-30H,4,8,10-12H2,1-3,5-7H3/b21-19-/t15?,16?,17?,20-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 416.56 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177482562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).