[(2R,3R,4R,5R)-3,5-diacetyloxy-4-carbamoyloxy-6-methyloxan-2-yl]methyl acetate

C14H21NO9 — CID 134350670

IUPAC[(2R,3R,4R,5R)-3,5-diacetyloxy-4-carbamoyloxy-6-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(C)[C@@H](OC(C)=O)[C@@H](OC(N)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H21NO9/c1-6-11(22-8(3)17)13(24-14(15)19)12(23-9(4)18)10(21-6)5-20-7(2)16/h6,10-13H,5H2,1-4H3,(H2,15,19)/t6?,10-,11-,12-,13-/m1/s1
InChIKeyIONMSFZUVJZFCG-OYKGETOKSA-N
MW347.32 g/mol
LogP-0.34
Rot. Bonds5

About [(2R,3R,4R,5R)-3,5-diacetyloxy-4-carbamoyloxy-6-methyloxan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,5-diacetyloxy-4-carbamoyloxy-6-methyloxan-2-yl]methyl acetate (PubChem CID 134350670) has the molecular formula C14H21NO9 and a molecular weight of 347.32 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,5-diacetyloxy-4-carbamoyloxy-6-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,5-diacetyloxy-4-carbamoyloxy-6-methyloxan-2-yl]methyl acetate
PubChem CID134350670
Molecular FormulaC14H21NO9
Molecular Weight347.32 g/mol
Exact Mass347.12
IUPAC Name[(2R,3R,4R,5R)-3,5-diacetyloxy-4-carbamoyloxy-6-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(C)[C@@H](OC(C)=O)[C@@H](OC(N)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H21NO9/c1-6-11(22-8(3)17)13(24-14(15)19)12(23-9(4)18)10(21-6)5-20-7(2)16/h6,10-13H,5H2,1-4H3,(H2,15,19)/t6?,10-,11-,12-,13-/m1/s1
InChIKeyIONMSFZUVJZFCG-OYKGETOKSA-N
XLogP-0.34
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(3S,4S,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]methyl acetate
CID 58919166
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]sulfanyloxan-2-yl]methyl acetate
CID 101469504
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(2S,3R,4S,5S)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-carbamoyloxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 118887929
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-hydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 46191993
2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 11269290
2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 22498105
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11157859
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,5-diacetyloxy-4-carbamoyloxy-6-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,5-diacetyloxy-4-carbamoyloxy-6-methyloxan-2-yl]methyl acetate (CID 134350670) is [(2R,3R,4R,5R)-3,5-diacetyloxy-4-carbamoyloxy-6-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,5-diacetyloxy-4-carbamoyloxy-6-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,5-diacetyloxy-4-carbamoyloxy-6-methyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(C)[C@@H](OC(C)=O)[C@@H](OC(N)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,5-diacetyloxy-4-carbamoyloxy-6-methyloxan-2-yl]methyl acetate?
The InChIKey is IONMSFZUVJZFCG-OYKGETOKSA-N. The full InChI is InChI=1S/C14H21NO9/c1-6-11(22-8(3)17)13(24-14(15)19)12(23-9(4)18)10(21-6)5-20-7(2)16/h6,10-13H,5H2,1-4H3,(H2,15,19)/t6?,10-,11-,12-,13-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,5-diacetyloxy-4-carbamoyloxy-6-methyloxan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,5-diacetyloxy-4-carbamoyloxy-6-methyloxan-2-yl]methyl acetate has a molecular weight of 347.32 g/mol, XLogP of -0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,5-diacetyloxy-4-carbamoyloxy-6-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 134350670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).