trans-(4S,5S)-4-hydroxy-4-(5-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione

C21H36O5 — CID 90914701

IUPACtrans-(4S,5S)-4-hydroxy-4-(5-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione
SMILESCC(C)CC[C@@H]1C(=O)C(C(=O)CC(C)C)C(=O)[C@]1(O)CCCC(C)CO
InChIInChI=1S/C21H36O5/c1-13(2)8-9-16-19(24)18(17(23)11-14(3)4)20(25)21(16,26)10-6-7-15(5)12-22/h13-16,18,22,26H,6-12H2,1-5H3/t15?,16-,18?,21+/m1/s1
InChIKeyMZKDHOHDBMXJPZ-BFTBYMMWSA-N
MW368.51 g/mol
LogP2.95
Rot. Bonds11

About trans-(4S,5S)-4-hydroxy-4-(5-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione

trans-(4S,5S)-4-hydroxy-4-(5-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione (PubChem CID 90914701) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is trans-(4S,5S)-4-hydroxy-4-(5-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Nametrans-(4S,5S)-4-hydroxy-4-(5-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione
PubChem CID90914701
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Nametrans-(4S,5S)-4-hydroxy-4-(5-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione
SMILESCC(C)CC[C@@H]1C(=O)C(C(=O)CC(C)C)C(=O)[C@]1(O)CCCC(C)CO
InChIInChI=1S/C21H36O5/c1-13(2)8-9-16-19(24)18(17(23)11-14(3)4)20(25)21(16,26)10-6-7-15(5)12-22/h13-16,18,22,26H,6-12H2,1-5H3/t15?,16-,18?,21+/m1/s1
InChIKeyMZKDHOHDBMXJPZ-BFTBYMMWSA-N
XLogP2.95
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(4S,5S)-4-hydroxy-4-(5-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione?
The IUPAC name of trans-(4S,5S)-4-hydroxy-4-(5-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione (CID 90914701) is trans-(4S,5S)-4-hydroxy-4-(5-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione.
What is the SMILES notation for trans-(4S,5S)-4-hydroxy-4-(5-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione?
The canonical SMILES for trans-(4S,5S)-4-hydroxy-4-(5-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione is CC(C)CC[C@@H]1C(=O)C(C(=O)CC(C)C)C(=O)[C@]1(O)CCCC(C)CO.
What is the InChIKey of trans-(4S,5S)-4-hydroxy-4-(5-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione?
The InChIKey is MZKDHOHDBMXJPZ-BFTBYMMWSA-N. The full InChI is InChI=1S/C21H36O5/c1-13(2)8-9-16-19(24)18(17(23)11-14(3)4)20(25)21(16,26)10-6-7-15(5)12-22/h13-16,18,22,26H,6-12H2,1-5H3/t15?,16-,18?,21+/m1/s1.
What are the key properties of trans-(4S,5S)-4-hydroxy-4-(5-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione?
trans-(4S,5S)-4-hydroxy-4-(5-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione has a molecular weight of 368.51 g/mol, XLogP of 2.95, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(4S,5S)-4-hydroxy-4-(5-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione is sourced from PubChem (CID 90914701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).