(4S,5R)-4-hydroxy-3-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one

C22H32O4 — CID 46240012

IUPAC(4S,5R)-4-hydroxy-3-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
SMILESCC(C)=CCC(=O)[C@@]1(O)C(C)=C(C(=O)CC(C)C)C(=O)[C@@H]1CC=C(C)C
InChIInChI=1S/C22H32O4/c1-13(2)8-10-17-21(25)20(18(23)12-15(5)6)16(7)22(17,26)19(24)11-9-14(3)4/h8-9,15,17,26H,10-12H2,1-7H3/t17-,22+/m0/s1
InChIKeyFNZKSTAZISFYEL-HTAPYJJXSA-N
MW360.49 g/mol
LogP4.13
Rot. Bonds8

About (4S,5R)-4-hydroxy-3-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one

(4S,5R)-4-hydroxy-3-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one (PubChem CID 46240012) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (4S,5R)-4-hydroxy-3-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-4-hydroxy-3-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
PubChem CID46240012
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(4S,5R)-4-hydroxy-3-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
SMILESCC(C)=CCC(=O)[C@@]1(O)C(C)=C(C(=O)CC(C)C)C(=O)[C@@H]1CC=C(C)C
InChIInChI=1S/C22H32O4/c1-13(2)8-10-17-21(25)20(18(23)12-15(5)6)16(7)22(17,26)19(24)11-9-14(3)4/h8-9,15,17,26H,10-12H2,1-7H3/t17-,22+/m0/s1
InChIKeyFNZKSTAZISFYEL-HTAPYJJXSA-N
XLogP4.13
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-hydroxy-3-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-4-hydroxy-3-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one (CID 46240012) is (4S,5R)-4-hydroxy-3-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-4-hydroxy-3-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-4-hydroxy-3-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one is CC(C)=CCC(=O)[C@@]1(O)C(C)=C(C(=O)CC(C)C)C(=O)[C@@H]1CC=C(C)C.
What is the InChIKey of (4S,5R)-4-hydroxy-3-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one?
The InChIKey is FNZKSTAZISFYEL-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H32O4/c1-13(2)8-10-17-21(25)20(18(23)12-15(5)6)16(7)22(17,26)19(24)11-9-14(3)4/h8-9,15,17,26H,10-12H2,1-7H3/t17-,22+/m0/s1.
What are the key properties of (4S,5R)-4-hydroxy-3-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one?
(4S,5R)-4-hydroxy-3-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one has a molecular weight of 360.49 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-hydroxy-3-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one is sourced from PubChem (CID 46240012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).