(4S,5R)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-[2-[(2S)-3,3-dimethyloxiran-2-yl]acetyl]-3,4-dihydroxy-2-(3-methylbutanoyl)cyclopent-2-en-1-one

C21H32O8 — CID 163033939

IUPAC(4S,5R)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-[2-[(2S)-3,3-dimethyloxiran-2-yl]acetyl]-3,4-dihydroxy-2-(3-methylbutanoyl)cyclopent-2-en-1-one
SMILESCC(C)CC(=O)C1=C(O)[C@](O)(C(=O)C[C@@H]2OC2(C)C)[C@@H](C[C@H](O)C(C)(C)O)C1=O
InChIInChI=1S/C21H32O8/c1-10(2)7-12(22)16-17(25)11(8-13(23)19(3,4)27)21(28,18(16)26)14(24)9-15-20(5,6)29-15/h10-11,13,15,23,26-28H,7-9H2,1-6H3/t11-,13-,15-,21+/m0/s1
InChIKeyZBRPCUWVJNPMIY-OORNIURLSA-N
MW412.48 g/mol
LogP1.00
Rot. Bonds9

About (4S,5R)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-[2-[(2S)-3,3-dimethyloxiran-2-yl]acetyl]-3,4-dihydroxy-2-(3-methylbutanoyl)cyclopent-2-en-1-one

(4S,5R)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-[2-[(2S)-3,3-dimethyloxiran-2-yl]acetyl]-3,4-dihydroxy-2-(3-methylbutanoyl)cyclopent-2-en-1-one (PubChem CID 163033939) has the molecular formula C21H32O8 and a molecular weight of 412.48 g/mol. Its IUPAC name is (4S,5R)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-[2-[(2S)-3,3-dimethyloxiran-2-yl]acetyl]-3,4-dihydroxy-2-(3-methylbutanoyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-[2-[(2S)-3,3-dimethyloxiran-2-yl]acetyl]-3,4-dihydroxy-2-(3-methylbutanoyl)cyclopent-2-en-1-one
PubChem CID163033939
Molecular FormulaC21H32O8
Molecular Weight412.48 g/mol
Exact Mass412.21
IUPAC Name(4S,5R)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-[2-[(2S)-3,3-dimethyloxiran-2-yl]acetyl]-3,4-dihydroxy-2-(3-methylbutanoyl)cyclopent-2-en-1-one
SMILESCC(C)CC(=O)C1=C(O)[C@](O)(C(=O)C[C@@H]2OC2(C)C)[C@@H](C[C@H](O)C(C)(C)O)C1=O
InChIInChI=1S/C21H32O8/c1-10(2)7-12(22)16-17(25)11(8-13(23)19(3,4)27)21(28,18(16)26)14(24)9-15-20(5,6)29-15/h10-11,13,15,23,26-28H,7-9H2,1-6H3/t11-,13-,15-,21+/m0/s1
InChIKeyZBRPCUWVJNPMIY-OORNIURLSA-N
XLogP1.00
TPSA144.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-[2-[(2S)-3,3-dimethyloxiran-2-yl]acetyl]-3,4-dihydroxy-2-(3-methylbutanoyl)cyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-[2-[(2S)-3,3-dimethyloxiran-2-yl]acetyl]-3,4-dihydroxy-2-(3-methylbutanoyl)cyclopent-2-en-1-one (CID 163033939) is (4S,5R)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-[2-[(2S)-3,3-dimethyloxiran-2-yl]acetyl]-3,4-dihydroxy-2-(3-methylbutanoyl)cyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-[2-[(2S)-3,3-dimethyloxiran-2-yl]acetyl]-3,4-dihydroxy-2-(3-methylbutanoyl)cyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-[2-[(2S)-3,3-dimethyloxiran-2-yl]acetyl]-3,4-dihydroxy-2-(3-methylbutanoyl)cyclopent-2-en-1-one is CC(C)CC(=O)C1=C(O)[C@](O)(C(=O)C[C@@H]2OC2(C)C)[C@@H](C[C@H](O)C(C)(C)O)C1=O.
What is the InChIKey of (4S,5R)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-[2-[(2S)-3,3-dimethyloxiran-2-yl]acetyl]-3,4-dihydroxy-2-(3-methylbutanoyl)cyclopent-2-en-1-one?
The InChIKey is ZBRPCUWVJNPMIY-OORNIURLSA-N. The full InChI is InChI=1S/C21H32O8/c1-10(2)7-12(22)16-17(25)11(8-13(23)19(3,4)27)21(28,18(16)26)14(24)9-15-20(5,6)29-15/h10-11,13,15,23,26-28H,7-9H2,1-6H3/t11-,13-,15-,21+/m0/s1.
What are the key properties of (4S,5R)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-[2-[(2S)-3,3-dimethyloxiran-2-yl]acetyl]-3,4-dihydroxy-2-(3-methylbutanoyl)cyclopent-2-en-1-one?
(4S,5R)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-[2-[(2S)-3,3-dimethyloxiran-2-yl]acetyl]-3,4-dihydroxy-2-(3-methylbutanoyl)cyclopent-2-en-1-one has a molecular weight of 412.48 g/mol, XLogP of 1.00, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-[2-[(2S)-3,3-dimethyloxiran-2-yl]acetyl]-3,4-dihydroxy-2-(3-methylbutanoyl)cyclopent-2-en-1-one is sourced from PubChem (CID 163033939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).