(4R)-3,4-dihydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one

C20H30O5 — CID 59356143

IUPAC(4R)-3,4-dihydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
SMILESCC(C)=CCC1C(=O)C(C(=O)C(C)C)=C(O)[C@]1(O)[C@@H](O)CC=C(C)C
InChIInChI=1S/C20H30O5/c1-11(2)7-9-14-18(23)16(17(22)13(5)6)19(24)20(14,25)15(21)10-8-12(3)4/h7-8,13-15,21,24-25H,9-10H2,1-6H3/t14?,15-,20+/m0/s1
InChIKeyWMSBHBRJKIDJQH-VSUHRXMYSA-N
MW350.46 g/mol
LogP3.03
Rot. Bonds7

About (4R)-3,4-dihydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one

(4R)-3,4-dihydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one (PubChem CID 59356143) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (4R)-3,4-dihydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R)-3,4-dihydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
PubChem CID59356143
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(4R)-3,4-dihydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
SMILESCC(C)=CCC1C(=O)C(C(=O)C(C)C)=C(O)[C@]1(O)[C@@H](O)CC=C(C)C
InChIInChI=1S/C20H30O5/c1-11(2)7-9-14-18(23)16(17(22)13(5)6)19(24)20(14,25)15(21)10-8-12(3)4/h7-8,13-15,21,24-25H,9-10H2,1-6H3/t14?,15-,20+/m0/s1
InChIKeyWMSBHBRJKIDJQH-VSUHRXMYSA-N
XLogP3.03
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Isohumulone
CID 93090
(4R,5S)-4,5-dihydroxy-5-[(Z,2S)-2-hydroxynonadec-14-enyl]cyclohex-2-en-1-one
CID 156011180
(4R,5S)-4,5-dihydroxy-5-[(Z,2S)-2-hydroxyheptadec-12-enyl]cyclohex-2-en-1-one
CID 156015471
3,4-Dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropyl)cyclopent-2-en-1-one
CID 44566582
Isocohumulone
CID 91370
trans-Isohumulone
CID 11175902
Isohumulone, cis-(+)-
CID 21594782
Isocohumulone, cis-
CID 58473841
Isohumulone, cis-
CID 58473850
Bca 4
CID 101718096
antheminone A
CID 44447079
Hygrophorone D
CID 11197678

Frequently Asked Questions

What is the IUPAC name of (4R)-3,4-dihydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one?
The IUPAC name of (4R)-3,4-dihydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one (CID 59356143) is (4R)-3,4-dihydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one.
What is the SMILES notation for (4R)-3,4-dihydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one?
The canonical SMILES for (4R)-3,4-dihydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one is CC(C)=CCC1C(=O)C(C(=O)C(C)C)=C(O)[C@]1(O)[C@@H](O)CC=C(C)C.
What is the InChIKey of (4R)-3,4-dihydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one?
The InChIKey is WMSBHBRJKIDJQH-VSUHRXMYSA-N. The full InChI is InChI=1S/C20H30O5/c1-11(2)7-9-14-18(23)16(17(22)13(5)6)19(24)20(14,25)15(21)10-8-12(3)4/h7-8,13-15,21,24-25H,9-10H2,1-6H3/t14?,15-,20+/m0/s1.
What are the key properties of (4R)-3,4-dihydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one?
(4R)-3,4-dihydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one has a molecular weight of 350.46 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3,4-dihydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one is sourced from PubChem (CID 59356143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).