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

C20H34O5 — CID 91076387

IUPACtrans-(4R,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione
SMILESCC(C)CC[C@@H]1C(=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-VTFKFGBRSA-N
MW354.49 g/mol
LogP2.56
Rot. Bonds9

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

trans-(4R,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione (PubChem CID 91076387) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is trans-(4R,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Nametrans-(4R,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione
PubChem CID91076387
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Nametrans-(4R,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione
SMILESCC(C)CC[C@@H]1C(=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-VTFKFGBRSA-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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Frequently Asked Questions

What is the IUPAC name of trans-(4R,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione?
The IUPAC name of trans-(4R,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione (CID 91076387) is trans-(4R,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione.
What is the SMILES notation for trans-(4R,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione?
The canonical SMILES for trans-(4R,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione is CC(C)CC[C@@H]1C(=O)C(C(=O)C(C)C)C(=O)[C@]1(O)[C@@H](O)CCC(C)C.
What is the InChIKey of trans-(4R,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione?
The InChIKey is DLEUWZQAULIVIC-VTFKFGBRSA-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 trans-(4R,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione?
trans-(4R,5S)-4-hydroxy-4-[(1S)-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 trans-(4R,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione is sourced from PubChem (CID 91076387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).