(3S,4S,5S)-3-[(E)-3-[(2R,3R)-3-heptyloxiran-2-yl]prop-2-enoyl]-3,4-dihydroxy-5-methylpyrrolidin-2-one

C17H27NO5 — CID 11045602

IUPAC(3S,4S,5S)-3-[(E)-3-[(2R,3R)-3-heptyloxiran-2-yl]prop-2-enoyl]-3,4-dihydroxy-5-methylpyrrolidin-2-one
SMILESCCCCCCC[C@H]1O[C@@H]1/C=C/C(=O)[C@]1(O)C(=O)N[C@@H](C)[C@@H]1O
InChIInChI=1S/C17H27NO5/c1-3-4-5-6-7-8-12-13(23-12)9-10-14(19)17(22)15(20)11(2)18-16(17)21/h9-13,15,20,22H,3-8H2,1-2H3,(H,18,21)/b10-9+/t11-,12+,13+,15-,17+/m0/s1
InChIKeyZITQOKSHWTVTEJ-HRRKUFDYSA-N
MW325.41 g/mol
LogP0.85
Rot. Bonds9

About (3S,4S,5S)-3-[(E)-3-[(2R,3R)-3-heptyloxiran-2-yl]prop-2-enoyl]-3,4-dihydroxy-5-methylpyrrolidin-2-one

(3S,4S,5S)-3-[(E)-3-[(2R,3R)-3-heptyloxiran-2-yl]prop-2-enoyl]-3,4-dihydroxy-5-methylpyrrolidin-2-one (PubChem CID 11045602) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is (3S,4S,5S)-3-[(E)-3-[(2R,3R)-3-heptyloxiran-2-yl]prop-2-enoyl]-3,4-dihydroxy-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-3-[(E)-3-[(2R,3R)-3-heptyloxiran-2-yl]prop-2-enoyl]-3,4-dihydroxy-5-methylpyrrolidin-2-one
PubChem CID11045602
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name(3S,4S,5S)-3-[(E)-3-[(2R,3R)-3-heptyloxiran-2-yl]prop-2-enoyl]-3,4-dihydroxy-5-methylpyrrolidin-2-one
SMILESCCCCCCC[C@H]1O[C@@H]1/C=C/C(=O)[C@]1(O)C(=O)N[C@@H](C)[C@@H]1O
InChIInChI=1S/C17H27NO5/c1-3-4-5-6-7-8-12-13(23-12)9-10-14(19)17(22)15(20)11(2)18-16(17)21/h9-13,15,20,22H,3-8H2,1-2H3,(H,18,21)/b10-9+/t11-,12+,13+,15-,17+/m0/s1
InChIKeyZITQOKSHWTVTEJ-HRRKUFDYSA-N
XLogP0.85
TPSA99.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-3-[(E)-3-[(2R,3R)-3-heptyloxiran-2-yl]prop-2-enoyl]-3,4-dihydroxy-5-methylpyrrolidin-2-one?
The IUPAC name of (3S,4S,5S)-3-[(E)-3-[(2R,3R)-3-heptyloxiran-2-yl]prop-2-enoyl]-3,4-dihydroxy-5-methylpyrrolidin-2-one (CID 11045602) is (3S,4S,5S)-3-[(E)-3-[(2R,3R)-3-heptyloxiran-2-yl]prop-2-enoyl]-3,4-dihydroxy-5-methylpyrrolidin-2-one.
What is the SMILES notation for (3S,4S,5S)-3-[(E)-3-[(2R,3R)-3-heptyloxiran-2-yl]prop-2-enoyl]-3,4-dihydroxy-5-methylpyrrolidin-2-one?
The canonical SMILES for (3S,4S,5S)-3-[(E)-3-[(2R,3R)-3-heptyloxiran-2-yl]prop-2-enoyl]-3,4-dihydroxy-5-methylpyrrolidin-2-one is CCCCCCC[C@H]1O[C@@H]1/C=C/C(=O)[C@]1(O)C(=O)N[C@@H](C)[C@@H]1O.
What is the InChIKey of (3S,4S,5S)-3-[(E)-3-[(2R,3R)-3-heptyloxiran-2-yl]prop-2-enoyl]-3,4-dihydroxy-5-methylpyrrolidin-2-one?
The InChIKey is ZITQOKSHWTVTEJ-HRRKUFDYSA-N. The full InChI is InChI=1S/C17H27NO5/c1-3-4-5-6-7-8-12-13(23-12)9-10-14(19)17(22)15(20)11(2)18-16(17)21/h9-13,15,20,22H,3-8H2,1-2H3,(H,18,21)/b10-9+/t11-,12+,13+,15-,17+/m0/s1.
What are the key properties of (3S,4S,5S)-3-[(E)-3-[(2R,3R)-3-heptyloxiran-2-yl]prop-2-enoyl]-3,4-dihydroxy-5-methylpyrrolidin-2-one?
(3S,4S,5S)-3-[(E)-3-[(2R,3R)-3-heptyloxiran-2-yl]prop-2-enoyl]-3,4-dihydroxy-5-methylpyrrolidin-2-one has a molecular weight of 325.41 g/mol, XLogP of 0.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-3-[(E)-3-[(2R,3R)-3-heptyloxiran-2-yl]prop-2-enoyl]-3,4-dihydroxy-5-methylpyrrolidin-2-one is sourced from PubChem (CID 11045602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).