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

C22H34O4 — CID 71064409

IUPAC(4S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one
SMILESCCC(C)C(=O)C1=C(C)[C@](O)(C(O)CC=C(C)C)C(CC=C(C)C)C1=O
InChIInChI=1S/C22H34O4/c1-8-15(6)20(24)19-16(7)22(26,18(23)12-10-14(4)5)17(21(19)25)11-9-13(2)3/h9-10,15,17-18,23,26H,8,11-12H2,1-7H3/t15?,17?,18?,22-/m1/s1
InChIKeyHSFAAIOUAXFJCE-UEJFSMQUSA-N
MW362.51 g/mol
LogP3.92
Rot. Bonds8

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

(4S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one (PubChem CID 71064409) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (4S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one
PubChem CID71064409
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(4S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one
SMILESCCC(C)C(=O)C1=C(C)[C@](O)(C(O)CC=C(C)C)C(CC=C(C)C)C1=O
InChIInChI=1S/C22H34O4/c1-8-15(6)20(24)19-16(7)22(26,18(23)12-10-14(4)5)17(21(19)25)11-9-13(2)3/h9-10,15,17-18,23,26H,8,11-12H2,1-7H3/t15?,17?,18?,22-/m1/s1
InChIKeyHSFAAIOUAXFJCE-UEJFSMQUSA-N
XLogP3.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.92
H-Bond Donors ≤ 52
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)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one?
The IUPAC name of (4S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one (CID 71064409) is (4S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one.
What is the SMILES notation for (4S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one?
The canonical SMILES for (4S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one is CCC(C)C(=O)C1=C(C)[C@](O)(C(O)CC=C(C)C)C(CC=C(C)C)C1=O.
What is the InChIKey of (4S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one?
The InChIKey is HSFAAIOUAXFJCE-UEJFSMQUSA-N. The full InChI is InChI=1S/C22H34O4/c1-8-15(6)20(24)19-16(7)22(26,18(23)12-10-14(4)5)17(21(19)25)11-9-13(2)3/h9-10,15,17-18,23,26H,8,11-12H2,1-7H3/t15?,17?,18?,22-/m1/s1.
What are the key properties of (4S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one?
(4S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one has a molecular weight of 362.51 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one is sourced from PubChem (CID 71064409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).