3-[2-hydroxy-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]-2-[(E)-pent-2-enyl]cyclopentan-1-one

C18H31NO7 — CID 139527406

IUPAC3-[2-hydroxy-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]-2-[(E)-pent-2-enyl]cyclopentan-1-one
SMILESCC/C=C/CC1C(=O)CCC1CC(O)NC1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H31NO7/c1-2-3-4-5-11-10(6-7-12(11)21)8-14(22)19-15-17(24)16(23)13(9-20)26-18(15)25/h3-4,10-11,13-20,22-25H,2,5-9H2,1H3/b4-3+/t10?,11?,13-,14?,15?,16-,17-,18?/m1/s1
InChIKeyHSLVIDQZMQBDBP-NTSKQKQNSA-N
MW373.45 g/mol
LogP-0.96
Rot. Bonds8

About 3-[2-hydroxy-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]-2-[(E)-pent-2-enyl]cyclopentan-1-one

3-[2-hydroxy-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]-2-[(E)-pent-2-enyl]cyclopentan-1-one (PubChem CID 139527406) has the molecular formula C18H31NO7 and a molecular weight of 373.45 g/mol. Its IUPAC name is 3-[2-hydroxy-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]-2-[(E)-pent-2-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name3-[2-hydroxy-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]-2-[(E)-pent-2-enyl]cyclopentan-1-one
PubChem CID139527406
Molecular FormulaC18H31NO7
Molecular Weight373.45 g/mol
Exact Mass373.21
IUPAC Name3-[2-hydroxy-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]-2-[(E)-pent-2-enyl]cyclopentan-1-one
SMILESCC/C=C/CC1C(=O)CCC1CC(O)NC1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H31NO7/c1-2-3-4-5-11-10(6-7-12(11)21)8-14(22)19-15-17(24)16(23)13(9-20)26-18(15)25/h3-4,10-11,13-20,22-25H,2,5-9H2,1H3/b4-3+/t10?,11?,13-,14?,15?,16-,17-,18?/m1/s1
InChIKeyHSLVIDQZMQBDBP-NTSKQKQNSA-N
XLogP-0.96
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.45
LogP ≤ 5-0.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[2-hydroxy-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]-2-[(E)-pent-2-enyl]cyclopentan-1-one with MolForge

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Related Compounds

3-(2-hydroxy-2-methoxyethyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one
CID 155337012
(2S)-2-[[2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]propanoic acid
CID 146037330
(4R,5S)-3-(butan-2-ylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 130198667
3-(aminomethyl)-2-[(E)-pent-2-enyl]cyclopentan-1-one
CID 139527322
methyl 2-[3-oxo-2-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetate
CID 73100171
2-[(1R,2S)-3-oxo-2-pent-2-enylcyclopentyl]acetic acid
CID 7067458
methyl 2-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 157434291
2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid;hydrochloride
CID 175288857
2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetamide
CID 5365335
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetamide
CID 100938811
(3S)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol
CID 148734988
(6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol
CID 163828593

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]-2-[(E)-pent-2-enyl]cyclopentan-1-one?
The IUPAC name of 3-[2-hydroxy-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]-2-[(E)-pent-2-enyl]cyclopentan-1-one (CID 139527406) is 3-[2-hydroxy-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]-2-[(E)-pent-2-enyl]cyclopentan-1-one.
What is the SMILES notation for 3-[2-hydroxy-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]-2-[(E)-pent-2-enyl]cyclopentan-1-one?
The canonical SMILES for 3-[2-hydroxy-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]-2-[(E)-pent-2-enyl]cyclopentan-1-one is CC/C=C/CC1C(=O)CCC1CC(O)NC1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 3-[2-hydroxy-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]-2-[(E)-pent-2-enyl]cyclopentan-1-one?
The InChIKey is HSLVIDQZMQBDBP-NTSKQKQNSA-N. The full InChI is InChI=1S/C18H31NO7/c1-2-3-4-5-11-10(6-7-12(11)21)8-14(22)19-15-17(24)16(23)13(9-20)26-18(15)25/h3-4,10-11,13-20,22-25H,2,5-9H2,1H3/b4-3+/t10?,11?,13-,14?,15?,16-,17-,18?/m1/s1.
What are the key properties of 3-[2-hydroxy-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]-2-[(E)-pent-2-enyl]cyclopentan-1-one?
3-[2-hydroxy-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]-2-[(E)-pent-2-enyl]cyclopentan-1-one has a molecular weight of 373.45 g/mol, XLogP of -0.96, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-2-[[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]-2-[(E)-pent-2-enyl]cyclopentan-1-one is sourced from PubChem (CID 139527406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).