[(3S,4R,5S,6R)-3-acetamido-4,5,6-triacetyloxycyclohexen-1-yl]methyl acetate

C17H23NO9 — CID 10548124

IUPAC[(3S,4R,5S,6R)-3-acetamido-4,5,6-triacetyloxycyclohexen-1-yl]methyl acetate
SMILESCC(=O)N[C@H]1C=C(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H23NO9/c1-8(19)18-14-6-13(7-24-9(2)20)15(25-10(3)21)17(27-12(5)23)16(14)26-11(4)22/h6,14-17H,7H2,1-5H3,(H,18,19)/t14-,15+,16+,17-/m0/s1
InChIKeyBGWUDGFQBITPFE-HZMVEIRTSA-N
MW385.37 g/mol
LogP-0.21
Rot. Bonds6

About [(3S,4R,5S,6R)-3-acetamido-4,5,6-triacetyloxycyclohexen-1-yl]methyl acetate

[(3S,4R,5S,6R)-3-acetamido-4,5,6-triacetyloxycyclohexen-1-yl]methyl acetate (PubChem CID 10548124) has the molecular formula C17H23NO9 and a molecular weight of 385.37 g/mol. Its IUPAC name is [(3S,4R,5S,6R)-3-acetamido-4,5,6-triacetyloxycyclohexen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R,5S,6R)-3-acetamido-4,5,6-triacetyloxycyclohexen-1-yl]methyl acetate
PubChem CID10548124
Molecular FormulaC17H23NO9
Molecular Weight385.37 g/mol
Exact Mass385.14
IUPAC Name[(3S,4R,5S,6R)-3-acetamido-4,5,6-triacetyloxycyclohexen-1-yl]methyl acetate
SMILESCC(=O)N[C@H]1C=C(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H23NO9/c1-8(19)18-14-6-13(7-24-9(2)20)15(25-10(3)21)17(27-12(5)23)16(14)26-11(4)22/h6,14-17H,7H2,1-5H3,(H,18,19)/t14-,15+,16+,17-/m0/s1
InChIKeyBGWUDGFQBITPFE-HZMVEIRTSA-N
XLogP-0.21
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Methyl 5-acetamido-4,7,8,9-tetra-O-acetyl-2,6-anhydro-3,5-dideoxy-3-C-(prop-2'-enyl)-D-glycero-D-galacto-non-2-enonate
CID 46926585
[(1R,4S,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
CID 10757547
[(3S,4S,5S,6R)-3-acetamido-4,5,6-triacetyloxycyclohexen-1-yl]methyl acetate
CID 10883531
[(1S,4S,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
CID 12662382
[(1S,4R,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
CID 12662383
[(1R,4S,5R,6S)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
CID 12662384
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2E)-3,7-dimethylocta-2,6-dienoxy]carbonylamino]oxan-2-yl]methyl acetate
CID 101359390
[(2R,3S)-3-[(3R,4R)-3-acetamido-4-acetyloxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]-2,3-diacetyloxypropyl] acetate
CID 134831644
ethyl (3R,4R,5R,6S)-6-acetamido-3,4,5-triacetyloxycyclohexene-1-carboxylate
CID 134979451
[(3S,4S,5S,6S)-3-acetamido-4,5,6-triacetyloxycyclohexen-1-yl]methyl acetate
CID 135012310
[(3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-prop-1-enyl]oxan-2-yl]methyl acetate
CID 138982640
[(1R,4R,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
CID 166449076

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S,6R)-3-acetamido-4,5,6-triacetyloxycyclohexen-1-yl]methyl acetate?
The IUPAC name of [(3S,4R,5S,6R)-3-acetamido-4,5,6-triacetyloxycyclohexen-1-yl]methyl acetate (CID 10548124) is [(3S,4R,5S,6R)-3-acetamido-4,5,6-triacetyloxycyclohexen-1-yl]methyl acetate.
What is the SMILES notation for [(3S,4R,5S,6R)-3-acetamido-4,5,6-triacetyloxycyclohexen-1-yl]methyl acetate?
The canonical SMILES for [(3S,4R,5S,6R)-3-acetamido-4,5,6-triacetyloxycyclohexen-1-yl]methyl acetate is CC(=O)N[C@H]1C=C(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,5S,6R)-3-acetamido-4,5,6-triacetyloxycyclohexen-1-yl]methyl acetate?
The InChIKey is BGWUDGFQBITPFE-HZMVEIRTSA-N. The full InChI is InChI=1S/C17H23NO9/c1-8(19)18-14-6-13(7-24-9(2)20)15(25-10(3)21)17(27-12(5)23)16(14)26-11(4)22/h6,14-17H,7H2,1-5H3,(H,18,19)/t14-,15+,16+,17-/m0/s1.
What are the key properties of [(3S,4R,5S,6R)-3-acetamido-4,5,6-triacetyloxycyclohexen-1-yl]methyl acetate?
[(3S,4R,5S,6R)-3-acetamido-4,5,6-triacetyloxycyclohexen-1-yl]methyl acetate has a molecular weight of 385.37 g/mol, XLogP of -0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S,6R)-3-acetamido-4,5,6-triacetyloxycyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 10548124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).