(3S,4R,5S,6R)-3-acetyl-3-amino-4,5,6-trihydroxyoxepan-2-one

C8H13NO6 — CID 66683734

IUPAC(3S,4R,5S,6R)-3-acetyl-3-amino-4,5,6-trihydroxyoxepan-2-one
SMILESCC(=O)[C@]1(N)C(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H13NO6/c1-3(10)8(9)6(13)5(12)4(11)2-15-7(8)14/h4-6,11-13H,2,9H2,1H3/t4-,5-,6+,8-/m1/s1
InChIKeyDQICUVCRIIGUHS-MNCSTQPFSA-N
MW219.19 g/mol
LogP-3.09
Rot. Bonds1

About (3S,4R,5S,6R)-3-acetyl-3-amino-4,5,6-trihydroxyoxepan-2-one

(3S,4R,5S,6R)-3-acetyl-3-amino-4,5,6-trihydroxyoxepan-2-one (PubChem CID 66683734) has the molecular formula C8H13NO6 and a molecular weight of 219.19 g/mol. Its IUPAC name is (3S,4R,5S,6R)-3-acetyl-3-amino-4,5,6-trihydroxyoxepan-2-one.

Molecular Properties

Compound Name(3S,4R,5S,6R)-3-acetyl-3-amino-4,5,6-trihydroxyoxepan-2-one
PubChem CID66683734
Molecular FormulaC8H13NO6
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Name(3S,4R,5S,6R)-3-acetyl-3-amino-4,5,6-trihydroxyoxepan-2-one
SMILESCC(=O)[C@]1(N)C(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H13NO6/c1-3(10)8(9)6(13)5(12)4(11)2-15-7(8)14/h4-6,11-13H,2,9H2,1H3/t4-,5-,6+,8-/m1/s1
InChIKeyDQICUVCRIIGUHS-MNCSTQPFSA-N
XLogP-3.09
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 5-3.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6R)-3-acetyl-3-amino-4,5,6-trihydroxyoxepan-2-one?
The IUPAC name of (3S,4R,5S,6R)-3-acetyl-3-amino-4,5,6-trihydroxyoxepan-2-one (CID 66683734) is (3S,4R,5S,6R)-3-acetyl-3-amino-4,5,6-trihydroxyoxepan-2-one.
What is the SMILES notation for (3S,4R,5S,6R)-3-acetyl-3-amino-4,5,6-trihydroxyoxepan-2-one?
The canonical SMILES for (3S,4R,5S,6R)-3-acetyl-3-amino-4,5,6-trihydroxyoxepan-2-one is CC(=O)[C@]1(N)C(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5S,6R)-3-acetyl-3-amino-4,5,6-trihydroxyoxepan-2-one?
The InChIKey is DQICUVCRIIGUHS-MNCSTQPFSA-N. The full InChI is InChI=1S/C8H13NO6/c1-3(10)8(9)6(13)5(12)4(11)2-15-7(8)14/h4-6,11-13H,2,9H2,1H3/t4-,5-,6+,8-/m1/s1.
What are the key properties of (3S,4R,5S,6R)-3-acetyl-3-amino-4,5,6-trihydroxyoxepan-2-one?
(3S,4R,5S,6R)-3-acetyl-3-amino-4,5,6-trihydroxyoxepan-2-one has a molecular weight of 219.19 g/mol, XLogP of -3.09, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6R)-3-acetyl-3-amino-4,5,6-trihydroxyoxepan-2-one is sourced from PubChem (CID 66683734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).