(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one

C19H31NO6 — CID 10595278

IUPAC(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one
SMILESCCCCCCCCC[C@H]1O[C@@H]1/C=C/C(=O)[C@]1(O)C(=O)N[C@@H](CO)[C@@H]1O
InChIInChI=1S/C19H31NO6/c1-2-3-4-5-6-7-8-9-14-15(26-14)10-11-16(22)19(25)17(23)13(12-21)20-18(19)24/h10-11,13-15,17,21,23,25H,2-9,12H2,1H3,(H,20,24)/b11-10+/t13-,14+,15+,17-,19+/m0/s1
InChIKeyBOWRHOKHYKPEAR-YRMVZDNFSA-N
MW369.46 g/mol
LogP0.60
Rot. Bonds12

About (3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one

(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one (PubChem CID 10595278) has the molecular formula C19H31NO6 and a molecular weight of 369.46 g/mol. Its IUPAC name is (3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one
PubChem CID10595278
Molecular FormulaC19H31NO6
Molecular Weight369.46 g/mol
Exact Mass369.22
IUPAC Name(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one
SMILESCCCCCCCCC[C@H]1O[C@@H]1/C=C/C(=O)[C@]1(O)C(=O)N[C@@H](CO)[C@@H]1O
InChIInChI=1S/C19H31NO6/c1-2-3-4-5-6-7-8-9-14-15(26-14)10-11-16(22)19(25)17(23)13(12-21)20-18(19)24/h10-11,13-15,17,21,23,25H,2-9,12H2,1H3,(H,20,24)/b11-10+/t13-,14+,15+,17-,19+/m0/s1
InChIKeyBOWRHOKHYKPEAR-YRMVZDNFSA-N
XLogP0.60
TPSA119.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one?
The IUPAC name of (3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one (CID 10595278) is (3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one?
The canonical SMILES for (3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one is CCCCCCCCC[C@H]1O[C@@H]1/C=C/C(=O)[C@]1(O)C(=O)N[C@@H](CO)[C@@H]1O.
What is the InChIKey of (3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one?
The InChIKey is BOWRHOKHYKPEAR-YRMVZDNFSA-N. The full InChI is InChI=1S/C19H31NO6/c1-2-3-4-5-6-7-8-9-14-15(26-14)10-11-16(22)19(25)17(23)13(12-21)20-18(19)24/h10-11,13-15,17,21,23,25H,2-9,12H2,1H3,(H,20,24)/b11-10+/t13-,14+,15+,17-,19+/m0/s1.
What are the key properties of (3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one?
(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one has a molecular weight of 369.46 g/mol, XLogP of 0.60, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one is sourced from PubChem (CID 10595278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).