[(3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-prop-1-enyl]oxan-2-yl]methyl acetate

C17H25NO8 — CID 138982640

IUPAC[(3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-prop-1-enyl]oxan-2-yl]methyl acetate
SMILESC/C=C/[C@H]1OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C1NC(C)=O
InChIInChI=1S/C17H25NO8/c1-6-7-13-15(18-9(2)19)17(25-12(5)22)16(24-11(4)21)14(26-13)8-23-10(3)20/h6-7,13-17H,8H2,1-5H3,(H,18,19)/b7-6+/t13-,14?,15?,16-,17?/m1/s1
InChIKeyRRZAVEAJUSDFOG-YULNEUQGSA-N
MW371.39 g/mol
LogP0.26
Rot. Bonds6

About [(3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-prop-1-enyl]oxan-2-yl]methyl acetate

[(3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-prop-1-enyl]oxan-2-yl]methyl acetate (PubChem CID 138982640) has the molecular formula C17H25NO8 and a molecular weight of 371.39 g/mol. Its IUPAC name is [(3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-prop-1-enyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-prop-1-enyl]oxan-2-yl]methyl acetate
PubChem CID138982640
Molecular FormulaC17H25NO8
Molecular Weight371.39 g/mol
Exact Mass371.16
IUPAC Name[(3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-prop-1-enyl]oxan-2-yl]methyl acetate
SMILESC/C=C/[C@H]1OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C1NC(C)=O
InChIInChI=1S/C17H25NO8/c1-6-7-13-15(18-9(2)19)17(25-12(5)22)16(24-11(4)21)14(26-13)8-23-10(3)20/h6-7,13-17H,8H2,1-5H3,(H,18,19)/b7-6+/t13-,14?,15?,16-,17?/m1/s1
InChIKeyRRZAVEAJUSDFOG-YULNEUQGSA-N
XLogP0.26
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-prop-1-enyl]oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-prop-1-enyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-prop-1-enyl]oxan-2-yl]methyl acetate (CID 138982640) is [(3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-prop-1-enyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-prop-1-enyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-prop-1-enyl]oxan-2-yl]methyl acetate is C/C=C/[C@H]1OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C1NC(C)=O.
What is the InChIKey of [(3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-prop-1-enyl]oxan-2-yl]methyl acetate?
The InChIKey is RRZAVEAJUSDFOG-YULNEUQGSA-N. The full InChI is InChI=1S/C17H25NO8/c1-6-7-13-15(18-9(2)19)17(25-12(5)22)16(24-11(4)21)14(26-13)8-23-10(3)20/h6-7,13-17H,8H2,1-5H3,(H,18,19)/b7-6+/t13-,14?,15?,16-,17?/m1/s1.
What are the key properties of [(3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-prop-1-enyl]oxan-2-yl]methyl acetate?
[(3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-prop-1-enyl]oxan-2-yl]methyl acetate has a molecular weight of 371.39 g/mol, XLogP of 0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-prop-1-enyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 138982640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).