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

C19H31NO6 — CID 73104088

IUPAC3,4-dihydroxy-5-(hydroxymethyl)-3-[3-(3-nonyloxiran-2-yl)prop-2-enoyl]pyrrolidin-2-one
SMILESCCCCCCCCCC1OC1C=CC(=O)C1(O)C(=O)NC(CO)C1O
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)
InChIKeyBOWRHOKHYKPEAR-UHFFFAOYSA-N
MW369.46 g/mol
LogP0.60
Rot. Bonds12

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

3,4-dihydroxy-5-(hydroxymethyl)-3-[3-(3-nonyloxiran-2-yl)prop-2-enoyl]pyrrolidin-2-one (PubChem CID 73104088) has the molecular formula C19H31NO6 and a molecular weight of 369.46 g/mol. Its IUPAC name is 3,4-dihydroxy-5-(hydroxymethyl)-3-[3-(3-nonyloxiran-2-yl)prop-2-enoyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3,4-dihydroxy-5-(hydroxymethyl)-3-[3-(3-nonyloxiran-2-yl)prop-2-enoyl]pyrrolidin-2-one
PubChem CID73104088
Molecular FormulaC19H31NO6
Molecular Weight369.46 g/mol
Exact Mass369.22
IUPAC Name3,4-dihydroxy-5-(hydroxymethyl)-3-[3-(3-nonyloxiran-2-yl)prop-2-enoyl]pyrrolidin-2-one
SMILESCCCCCCCCCC1OC1C=CC(=O)C1(O)C(=O)NC(CO)C1O
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)
InChIKeyBOWRHOKHYKPEAR-UHFFFAOYSA-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 3,4-dihydroxy-5-(hydroxymethyl)-3-[3-(3-nonyloxiran-2-yl)prop-2-enoyl]pyrrolidin-2-one?
The IUPAC name of 3,4-dihydroxy-5-(hydroxymethyl)-3-[3-(3-nonyloxiran-2-yl)prop-2-enoyl]pyrrolidin-2-one (CID 73104088) is 3,4-dihydroxy-5-(hydroxymethyl)-3-[3-(3-nonyloxiran-2-yl)prop-2-enoyl]pyrrolidin-2-one.
What is the SMILES notation for 3,4-dihydroxy-5-(hydroxymethyl)-3-[3-(3-nonyloxiran-2-yl)prop-2-enoyl]pyrrolidin-2-one?
The canonical SMILES for 3,4-dihydroxy-5-(hydroxymethyl)-3-[3-(3-nonyloxiran-2-yl)prop-2-enoyl]pyrrolidin-2-one is CCCCCCCCCC1OC1C=CC(=O)C1(O)C(=O)NC(CO)C1O.
What is the InChIKey of 3,4-dihydroxy-5-(hydroxymethyl)-3-[3-(3-nonyloxiran-2-yl)prop-2-enoyl]pyrrolidin-2-one?
The InChIKey is BOWRHOKHYKPEAR-UHFFFAOYSA-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).
What are the key properties of 3,4-dihydroxy-5-(hydroxymethyl)-3-[3-(3-nonyloxiran-2-yl)prop-2-enoyl]pyrrolidin-2-one?
3,4-dihydroxy-5-(hydroxymethyl)-3-[3-(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 3,4-dihydroxy-5-(hydroxymethyl)-3-[3-(3-nonyloxiran-2-yl)prop-2-enoyl]pyrrolidin-2-one is sourced from PubChem (CID 73104088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).