(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-tetradeca-2,4-dienoylpyrrolidin-2-one

C19H31NO5 — CID 170989303

IUPAC(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-tetradeca-2,4-dienoylpyrrolidin-2-one
SMILESCCCCCCCCCC=CC=CC(=O)[C@]1(O)C(=O)N[C@@H](CO)[C@@H]1O
InChIInChI=1S/C19H31NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(22)19(25)17(23)15(14-21)20-18(19)24/h10-13,15,17,21,23,25H,2-9,14H2,1H3,(H,20,24)/t15-,17-,19+/m0/s1
InChIKeyROSLZQBQMUZUCK-VDZJLULYSA-N
MW353.46 g/mol
LogP1.39
Rot. Bonds12

About (3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-tetradeca-2,4-dienoylpyrrolidin-2-one

(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-tetradeca-2,4-dienoylpyrrolidin-2-one (PubChem CID 170989303) has the molecular formula C19H31NO5 and a molecular weight of 353.46 g/mol. Its IUPAC name is (3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-tetradeca-2,4-dienoylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-tetradeca-2,4-dienoylpyrrolidin-2-one
PubChem CID170989303
Molecular FormulaC19H31NO5
Molecular Weight353.46 g/mol
Exact Mass353.22
IUPAC Name(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-tetradeca-2,4-dienoylpyrrolidin-2-one
SMILESCCCCCCCCCC=CC=CC(=O)[C@]1(O)C(=O)N[C@@H](CO)[C@@H]1O
InChIInChI=1S/C19H31NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(22)19(25)17(23)15(14-21)20-18(19)24/h10-13,15,17,21,23,25H,2-9,14H2,1H3,(H,20,24)/t15-,17-,19+/m0/s1
InChIKeyROSLZQBQMUZUCK-VDZJLULYSA-N
XLogP1.39
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 51.39
H-Bond Donors ≤ 54
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': 'polyene', '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-tetradeca-2,4-dienoylpyrrolidin-2-one?
The IUPAC name of (3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-tetradeca-2,4-dienoylpyrrolidin-2-one (CID 170989303) is (3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-tetradeca-2,4-dienoylpyrrolidin-2-one.
What is the SMILES notation for (3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-tetradeca-2,4-dienoylpyrrolidin-2-one?
The canonical SMILES for (3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-tetradeca-2,4-dienoylpyrrolidin-2-one is CCCCCCCCCC=CC=CC(=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-tetradeca-2,4-dienoylpyrrolidin-2-one?
The InChIKey is ROSLZQBQMUZUCK-VDZJLULYSA-N. The full InChI is InChI=1S/C19H31NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(22)19(25)17(23)15(14-21)20-18(19)24/h10-13,15,17,21,23,25H,2-9,14H2,1H3,(H,20,24)/t15-,17-,19+/m0/s1.
What are the key properties of (3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-tetradeca-2,4-dienoylpyrrolidin-2-one?
(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-tetradeca-2,4-dienoylpyrrolidin-2-one has a molecular weight of 353.46 g/mol, XLogP of 1.39, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-tetradeca-2,4-dienoylpyrrolidin-2-one is sourced from PubChem (CID 170989303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).