[(3S,4S,5R,6R)-3-acetyloxy-5-carbamoyloxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate

C11H17NO9 — CID 118887942

IUPAC[(3S,4S,5R,6R)-3-acetyloxy-5-carbamoyloxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(N)=O)[C@@H](CO)OC(O)[C@H]1OC(C)=O
InChIInChI=1S/C11H17NO9/c1-4(14)18-8-7(21-11(12)17)6(3-13)20-10(16)9(8)19-5(2)15/h6-10,13,16H,3H2,1-2H3,(H2,12,17)/t6-,7-,8+,9+,10?/m1/s1
InChIKeySGRQPDPOHGDKLC-NTUKYRGVSA-N
MW307.26 g/mol
LogP-1.98
Rot. Bonds4

About [(3S,4S,5R,6R)-3-acetyloxy-5-carbamoyloxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate

[(3S,4S,5R,6R)-3-acetyloxy-5-carbamoyloxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate (PubChem CID 118887942) has the molecular formula C11H17NO9 and a molecular weight of 307.26 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-3-acetyloxy-5-carbamoyloxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-3-acetyloxy-5-carbamoyloxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
PubChem CID118887942
Molecular FormulaC11H17NO9
Molecular Weight307.26 g/mol
Exact Mass307.09
IUPAC Name[(3S,4S,5R,6R)-3-acetyloxy-5-carbamoyloxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(N)=O)[C@@H](CO)OC(O)[C@H]1OC(C)=O
InChIInChI=1S/C11H17NO9/c1-4(14)18-8-7(21-11(12)17)6(3-13)20-10(16)9(8)19-5(2)15/h6-10,13,16H,3H2,1-2H3,(H2,12,17)/t6-,7-,8+,9+,10?/m1/s1
InChIKeySGRQPDPOHGDKLC-NTUKYRGVSA-N
XLogP-1.98
TPSA154.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 5-1.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S,6R)-3-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 56627042
[(3S,4S,5R,6R)-4-carbamoyloxy-6-ethyl-2-hydroxy-5-methyloxan-3-yl] acetate
CID 118894761
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785
[(3S,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 118895544
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5S)-4,5-diacetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 169446874
[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 56621960
[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 10948022
[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 11013486
[(2R,3S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 168814836
[(3S,4R)-5-acetamido-4-acetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 71312900
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate
CID 10914184
[(3S,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 129095023

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-3-acetyloxy-5-carbamoyloxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate?
The IUPAC name of [(3S,4S,5R,6R)-3-acetyloxy-5-carbamoyloxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate (CID 118887942) is [(3S,4S,5R,6R)-3-acetyloxy-5-carbamoyloxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6R)-3-acetyloxy-5-carbamoyloxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6R)-3-acetyloxy-5-carbamoyloxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate is CC(=O)O[C@H]1[C@H](OC(N)=O)[C@@H](CO)OC(O)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5R,6R)-3-acetyloxy-5-carbamoyloxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate?
The InChIKey is SGRQPDPOHGDKLC-NTUKYRGVSA-N. The full InChI is InChI=1S/C11H17NO9/c1-4(14)18-8-7(21-11(12)17)6(3-13)20-10(16)9(8)19-5(2)15/h6-10,13,16H,3H2,1-2H3,(H2,12,17)/t6-,7-,8+,9+,10?/m1/s1.
What are the key properties of [(3S,4S,5R,6R)-3-acetyloxy-5-carbamoyloxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate?
[(3S,4S,5R,6R)-3-acetyloxy-5-carbamoyloxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate has a molecular weight of 307.26 g/mol, XLogP of -1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-3-acetyloxy-5-carbamoyloxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate is sourced from PubChem (CID 118887942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).