[(3R,6R)-6-(3-acetamidopropoxy)-3,4-diacetyloxyoxan-2-yl]methyl acetate

C17H27NO9 — CID 155479284

IUPAC[(3R,6R)-6-(3-acetamidopropoxy)-3,4-diacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)NCCCO[C@H]1CC(OC(C)=O)[C@@H](OC(C)=O)C(COC(C)=O)O1
InChIInChI=1S/C17H27NO9/c1-10(19)18-6-5-7-23-16-8-14(25-12(3)21)17(26-13(4)22)15(27-16)9-24-11(2)20/h14-17H,5-9H2,1-4H3,(H,18,19)/t14?,15?,16-,17-/m1/s1
InChIKeyKFRRHIKWJNXOMI-BHUNQDJPSA-N
MW389.40 g/mol
LogP0.07
Rot. Bonds9

About [(3R,6R)-6-(3-acetamidopropoxy)-3,4-diacetyloxyoxan-2-yl]methyl acetate

[(3R,6R)-6-(3-acetamidopropoxy)-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 155479284) has the molecular formula C17H27NO9 and a molecular weight of 389.40 g/mol. Its IUPAC name is [(3R,6R)-6-(3-acetamidopropoxy)-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6R)-6-(3-acetamidopropoxy)-3,4-diacetyloxyoxan-2-yl]methyl acetate
PubChem CID155479284
Molecular FormulaC17H27NO9
Molecular Weight389.40 g/mol
Exact Mass389.17
IUPAC Name[(3R,6R)-6-(3-acetamidopropoxy)-3,4-diacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)NCCCO[C@H]1CC(OC(C)=O)[C@@H](OC(C)=O)C(COC(C)=O)O1
InChIInChI=1S/C17H27NO9/c1-10(19)18-6-5-7-23-16-8-14(25-12(3)21)17(26-13(4)22)15(27-16)9-24-11(2)20/h14-17H,5-9H2,1-4H3,(H,18,19)/t14?,15?,16-,17-/m1/s1
InChIKeyKFRRHIKWJNXOMI-BHUNQDJPSA-N
XLogP0.07
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,6S)-3,4-diacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 100922214
methyl 6-[(2S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoate
CID 15699251
[(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
[(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
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-[(Z)-hex-3-enoxy]oxan-2-yl]methyl acetate
CID 11222514
[(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]ethoxy]oxan-2-yl]methyl acetate
CID 177164033
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate
CID 126615461
[(2S,3R,4S,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 124546051
[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 550322
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 134202816

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-6-(3-acetamidopropoxy)-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6R)-6-(3-acetamidopropoxy)-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 155479284) is [(3R,6R)-6-(3-acetamidopropoxy)-3,4-diacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6R)-6-(3-acetamidopropoxy)-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6R)-6-(3-acetamidopropoxy)-3,4-diacetyloxyoxan-2-yl]methyl acetate is CC(=O)NCCCO[C@H]1CC(OC(C)=O)[C@@H](OC(C)=O)C(COC(C)=O)O1.
What is the InChIKey of [(3R,6R)-6-(3-acetamidopropoxy)-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is KFRRHIKWJNXOMI-BHUNQDJPSA-N. The full InChI is InChI=1S/C17H27NO9/c1-10(19)18-6-5-7-23-16-8-14(25-12(3)21)17(26-13(4)22)15(27-16)9-24-11(2)20/h14-17H,5-9H2,1-4H3,(H,18,19)/t14?,15?,16-,17-/m1/s1.
What are the key properties of [(3R,6R)-6-(3-acetamidopropoxy)-3,4-diacetyloxyoxan-2-yl]methyl acetate?
[(3R,6R)-6-(3-acetamidopropoxy)-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 389.40 g/mol, XLogP of 0.07, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-6-(3-acetamidopropoxy)-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 155479284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).