1-[(2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C20H38N2O6 — CID 71539090

IUPAC1-[(2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1CCCCCC[C@@H](O)[C@H](O)[C@H]1CCCCN1
InChIInChI=1S/C20H38N2O6/c1-13(24)22-15(19(27)20(28)16(22)12-23)9-4-2-3-5-10-17(25)18(26)14-8-6-7-11-21-14/h14-21,23,25-28H,2-12H2,1H3/t14-,15+,16+,17-,18-,19+,20+/m1/s1
InChIKeyQDFQIFQCFMZYDE-SCDLFQHWSA-N
MW402.53 g/mol
LogP-0.50
Rot. Bonds10

About 1-[(2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone

1-[(2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 71539090) has the molecular formula C20H38N2O6 and a molecular weight of 402.53 g/mol. Its IUPAC name is 1-[(2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID71539090
Molecular FormulaC20H38N2O6
Molecular Weight402.53 g/mol
Exact Mass402.27
IUPAC Name1-[(2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1CCCCCC[C@@H](O)[C@H](O)[C@H]1CCCCN1
InChIInChI=1S/C20H38N2O6/c1-13(24)22-15(19(27)20(28)16(22)12-23)9-4-2-3-5-10-17(25)18(26)14-8-6-7-11-21-14/h14-21,23,25-28H,2-12H2,1H3/t14-,15+,16+,17-,18-,19+,20+/m1/s1
InChIKeyQDFQIFQCFMZYDE-SCDLFQHWSA-N
XLogP-0.50
TPSA133.49 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 5-0.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 71539090) is 1-[(2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone is CC(=O)N1[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1CCCCCC[C@@H](O)[C@H](O)[C@H]1CCCCN1.
What is the InChIKey of 1-[(2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is QDFQIFQCFMZYDE-SCDLFQHWSA-N. The full InChI is InChI=1S/C20H38N2O6/c1-13(24)22-15(19(27)20(28)16(22)12-23)9-4-2-3-5-10-17(25)18(26)14-8-6-7-11-21-14/h14-21,23,25-28H,2-12H2,1H3/t14-,15+,16+,17-,18-,19+,20+/m1/s1.
What are the key properties of 1-[(2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
1-[(2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 402.53 g/mol, XLogP of -0.50, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 71539090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).