(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-[(1S)-1-hydroxyhexyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid

C19H31NO6 — CID 163064939

IUPAC(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-[(1S)-1-hydroxyhexyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCCCCC[C@H](O)[C@H]1C(=O)N[C@](C(=O)O)([C@@H](O)[C@@H]2C=CCCC2)[C@@]1(C)O
InChIInChI=1S/C19H31NO6/c1-3-4-6-11-13(21)14-16(23)20-19(17(24)25,18(14,2)26)15(22)12-9-7-5-8-10-12/h7,9,12-15,21-22,26H,3-6,8,10-11H2,1-2H3,(H,20,23)(H,24,25)/t12-,13+,14+,15+,18+,19+/m1/s1
InChIKeyHZMVPYGKRJDSSJ-OCANJJRCSA-N
MW369.46 g/mol
LogP0.97
Rot. Bonds8

About (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-[(1S)-1-hydroxyhexyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid

(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-[(1S)-1-hydroxyhexyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 163064939) has the molecular formula C19H31NO6 and a molecular weight of 369.46 g/mol. Its IUPAC name is (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-[(1S)-1-hydroxyhexyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-[(1S)-1-hydroxyhexyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid
PubChem CID163064939
Molecular FormulaC19H31NO6
Molecular Weight369.46 g/mol
Exact Mass369.22
IUPAC Name(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-[(1S)-1-hydroxyhexyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCCCCC[C@H](O)[C@H]1C(=O)N[C@](C(=O)O)([C@@H](O)[C@@H]2C=CCCC2)[C@@]1(C)O
InChIInChI=1S/C19H31NO6/c1-3-4-6-11-13(21)14-16(23)20-19(17(24)25,18(14,2)26)15(22)12-9-7-5-8-10-12/h7,9,12-15,21-22,26H,3-6,8,10-11H2,1-2H3,(H,20,23)(H,24,25)/t12-,13+,14+,15+,18+,19+/m1/s1
InChIKeyHZMVPYGKRJDSSJ-OCANJJRCSA-N
XLogP0.97
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 50.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-[(1S)-1-hydroxyhexyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-[(1S)-1-hydroxyhexyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid (CID 163064939) is (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-[(1S)-1-hydroxyhexyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-[(1S)-1-hydroxyhexyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-[(1S)-1-hydroxyhexyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid is CCCCC[C@H](O)[C@H]1C(=O)N[C@](C(=O)O)([C@@H](O)[C@@H]2C=CCCC2)[C@@]1(C)O.
What is the InChIKey of (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-[(1S)-1-hydroxyhexyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is HZMVPYGKRJDSSJ-OCANJJRCSA-N. The full InChI is InChI=1S/C19H31NO6/c1-3-4-6-11-13(21)14-16(23)20-19(17(24)25,18(14,2)26)15(22)12-9-7-5-8-10-12/h7,9,12-15,21-22,26H,3-6,8,10-11H2,1-2H3,(H,20,23)(H,24,25)/t12-,13+,14+,15+,18+,19+/m1/s1.
What are the key properties of (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-[(1S)-1-hydroxyhexyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-[(1S)-1-hydroxyhexyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 369.46 g/mol, XLogP of 0.97, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-[(1S)-1-hydroxyhexyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 163064939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).