(4S)-4-hydroxy-4-[(1R)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione

C20H34O5 — CID 90729902

IUPAC(4S)-4-hydroxy-4-[(1R)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione
SMILESCC(C)CCC1C(=O)C(C(=O)C(C)C)C(=O)[C@@]1(O)[C@H](O)CCC(C)C
InChIInChI=1S/C20H34O5/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/h11-16,21,25H,7-10H2,1-6H3/t14?,15-,16?,20+/m1/s1
InChIKeyDLEUWZQAULIVIC-NMGGILLSSA-N
MW354.49 g/mol
LogP2.56
Rot. Bonds9

About (4S)-4-hydroxy-4-[(1R)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione

(4S)-4-hydroxy-4-[(1R)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione (PubChem CID 90729902) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is (4S)-4-hydroxy-4-[(1R)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name(4S)-4-hydroxy-4-[(1R)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione
PubChem CID90729902
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name(4S)-4-hydroxy-4-[(1R)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione
SMILESCC(C)CCC1C(=O)C(C(=O)C(C)C)C(=O)[C@@]1(O)[C@H](O)CCC(C)C
InChIInChI=1S/C20H34O5/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/h11-16,21,25H,7-10H2,1-6H3/t14?,15-,16?,20+/m1/s1
InChIKeyDLEUWZQAULIVIC-NMGGILLSSA-N
XLogP2.56
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.56
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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Related Compounds

trans-(4R,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione
CID 91076387
trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione
CID 91083184
(4S)-3,4-dihydroxy-4-(1-hydroxy-4-methylpentyl)-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
CID 66810037
3,4-dihydroxy-4-(1-hydroxy-4-methylpentyl)-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
CID 11696086
(4S)-3,4-dihydroxy-4-[(1S)-1-hydroxy-4-methylpentyl]-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopent-2-en-1-one
CID 59356149
1-[(3S)-2,3-dihydroxy-3-[(1S)-1-hydroxy-4-methylpentyl]-4-(3-methylbutyl)-5-methylidenecyclopenten-1-yl]-2-methylpropan-1-one
CID 89241333
trans-(4S,5R)-2-butanoyl-4-hydroxy-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione
CID 90881072
4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
CID 11303021
cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylhexanoyl)cyclopentane-1,3-dione
CID 90861370
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
(4S,5S)-3,4-dihydroxy-4-[(1S)-1-hydroxy-4-methylpentyl]-2-(3-methylbutanoyl)-5-(3-methylpentyl)cyclopent-2-en-1-one
CID 25100993

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-4-[(1R)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione?
The IUPAC name of (4S)-4-hydroxy-4-[(1R)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione (CID 90729902) is (4S)-4-hydroxy-4-[(1R)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione.
What is the SMILES notation for (4S)-4-hydroxy-4-[(1R)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione?
The canonical SMILES for (4S)-4-hydroxy-4-[(1R)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione is CC(C)CCC1C(=O)C(C(=O)C(C)C)C(=O)[C@@]1(O)[C@H](O)CCC(C)C.
What is the InChIKey of (4S)-4-hydroxy-4-[(1R)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione?
The InChIKey is DLEUWZQAULIVIC-NMGGILLSSA-N. The full InChI is InChI=1S/C20H34O5/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/h11-16,21,25H,7-10H2,1-6H3/t14?,15-,16?,20+/m1/s1.
What are the key properties of (4S)-4-hydroxy-4-[(1R)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione?
(4S)-4-hydroxy-4-[(1R)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione has a molecular weight of 354.49 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-4-[(1R)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione is sourced from PubChem (CID 90729902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).