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

C14H21NO10 — CID 91701084

IUPAC[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-carbamoyloxy-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(N)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H21NO10/c1-6(16)21-5-9-10(22-7(2)17)11(25-14(15)19)12(23-8(3)18)13(20-4)24-9/h9-13H,5H2,1-4H3,(H2,15,19)/t9-,10-,11+,12+,13+/m1/s1
InChIKeyCAPZFXMCIJTCHR-BNDIWNMDSA-N
MW363.32 g/mol
LogP-0.75
Rot. Bonds6

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

[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-carbamoyloxy-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 91701084) has the molecular formula C14H21NO10 and a molecular weight of 363.32 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-carbamoyloxy-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-carbamoyloxy-6-methoxyoxan-2-yl]methyl acetate
PubChem CID91701084
Molecular FormulaC14H21NO10
Molecular Weight363.32 g/mol
Exact Mass363.12
IUPAC Name[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-carbamoyloxy-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(N)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H21NO10/c1-6(16)21-5-9-10(22-7(2)17)11(25-14(15)19)12(23-8(3)18)13(20-4)24-9/h9-13H,5H2,1-4H3,(H2,15,19)/t9-,10-,11+,12+,13+/m1/s1
InChIKeyCAPZFXMCIJTCHR-BNDIWNMDSA-N
XLogP-0.75
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-carbamoyloxy-6-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-carbamoyloxy-6-methoxyoxan-2-yl]methyl acetate (CID 91701084) is [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-carbamoyloxy-6-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-carbamoyloxy-6-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-carbamoyloxy-6-methoxyoxan-2-yl]methyl acetate is CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(N)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-carbamoyloxy-6-methoxyoxan-2-yl]methyl acetate?
The InChIKey is CAPZFXMCIJTCHR-BNDIWNMDSA-N. The full InChI is InChI=1S/C14H21NO10/c1-6(16)21-5-9-10(22-7(2)17)11(25-14(15)19)12(23-8(3)18)13(20-4)24-9/h9-13H,5H2,1-4H3,(H2,15,19)/t9-,10-,11+,12+,13+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-carbamoyloxy-6-methoxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-carbamoyloxy-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 363.32 g/mol, XLogP of -0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-carbamoyloxy-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 91701084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).