[(2R,3R,4R)-3-acetyloxy-2-(hydroxymethyl)-6-(propylcarbamoyloxy)oxan-4-yl] acetate

C14H23NO8 — CID 167273251

IUPAC[(2R,3R,4R)-3-acetyloxy-2-(hydroxymethyl)-6-(propylcarbamoyloxy)oxan-4-yl] acetate
SMILESCCCNC(=O)OC1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CO)O1
InChIInChI=1S/C14H23NO8/c1-4-5-15-14(19)23-12-6-10(20-8(2)17)13(21-9(3)18)11(7-16)22-12/h10-13,16H,4-7H2,1-3H3,(H,15,19)/t10-,11-,12?,13-/m1/s1
InChIKeyVCMXKYKQJIDBRV-ZHRBOBAGSA-N
MW333.34 g/mol
LogP0.09
Rot. Bonds6

About [(2R,3R,4R)-3-acetyloxy-2-(hydroxymethyl)-6-(propylcarbamoyloxy)oxan-4-yl] acetate

[(2R,3R,4R)-3-acetyloxy-2-(hydroxymethyl)-6-(propylcarbamoyloxy)oxan-4-yl] acetate (PubChem CID 167273251) has the molecular formula C14H23NO8 and a molecular weight of 333.34 g/mol. Its IUPAC name is [(2R,3R,4R)-3-acetyloxy-2-(hydroxymethyl)-6-(propylcarbamoyloxy)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-3-acetyloxy-2-(hydroxymethyl)-6-(propylcarbamoyloxy)oxan-4-yl] acetate
PubChem CID167273251
Molecular FormulaC14H23NO8
Molecular Weight333.34 g/mol
Exact Mass333.14
IUPAC Name[(2R,3R,4R)-3-acetyloxy-2-(hydroxymethyl)-6-(propylcarbamoyloxy)oxan-4-yl] acetate
SMILESCCCNC(=O)OC1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CO)O1
InChIInChI=1S/C14H23NO8/c1-4-5-15-14(19)23-12-6-10(20-8(2)17)13(21-9(3)18)11(7-16)22-12/h10-13,16H,4-7H2,1-3H3,(H,15,19)/t10-,11-,12?,13-/m1/s1
InChIKeyVCMXKYKQJIDBRV-ZHRBOBAGSA-N
XLogP0.09
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N-propylcarbamate
CID 167273252
[(2S,3R,4S,6R)-3,6-diacetyloxy-2-(chloromethyl)oxan-4-yl] acetate
CID 118225451
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] acetate
CID 90165528
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 44608559
[(3R,6R)-6-(3-acetamidopropoxy)-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 155479284
[(2R)-3,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 121297431
[(2R,3R,4R,6S)-3,4-diacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 100922214
[(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 126647911
[(2R,3R,4S,6R)-3-acetyloxy-2-(2-oxoethyl)-6-propyloxan-4-yl] acetate
CID 166479158

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3-acetyloxy-2-(hydroxymethyl)-6-(propylcarbamoyloxy)oxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4R)-3-acetyloxy-2-(hydroxymethyl)-6-(propylcarbamoyloxy)oxan-4-yl] acetate (CID 167273251) is [(2R,3R,4R)-3-acetyloxy-2-(hydroxymethyl)-6-(propylcarbamoyloxy)oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4R)-3-acetyloxy-2-(hydroxymethyl)-6-(propylcarbamoyloxy)oxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4R)-3-acetyloxy-2-(hydroxymethyl)-6-(propylcarbamoyloxy)oxan-4-yl] acetate is CCCNC(=O)OC1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CO)O1.
What is the InChIKey of [(2R,3R,4R)-3-acetyloxy-2-(hydroxymethyl)-6-(propylcarbamoyloxy)oxan-4-yl] acetate?
The InChIKey is VCMXKYKQJIDBRV-ZHRBOBAGSA-N. The full InChI is InChI=1S/C14H23NO8/c1-4-5-15-14(19)23-12-6-10(20-8(2)17)13(21-9(3)18)11(7-16)22-12/h10-13,16H,4-7H2,1-3H3,(H,15,19)/t10-,11-,12?,13-/m1/s1.
What are the key properties of [(2R,3R,4R)-3-acetyloxy-2-(hydroxymethyl)-6-(propylcarbamoyloxy)oxan-4-yl] acetate?
[(2R,3R,4R)-3-acetyloxy-2-(hydroxymethyl)-6-(propylcarbamoyloxy)oxan-4-yl] acetate has a molecular weight of 333.34 g/mol, XLogP of 0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-3-acetyloxy-2-(hydroxymethyl)-6-(propylcarbamoyloxy)oxan-4-yl] acetate is sourced from PubChem (CID 167273251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).