[(3S,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate

C17H26O9 — CID 59550410

IUPAC[(3S,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H26O9/c1-8(2)14-16(24-11(5)20)17(25-12(6)21)15(23-10(4)19)13(26-14)7-22-9(3)18/h8,13-17H,7H2,1-6H3/t13?,14?,15-,16-,17-/m0/s1
InChIKeyRQHCFBQOOMMKGO-YOTSKQKMSA-N
MW374.39 g/mol
LogP0.77
Rot. Bonds6

About [(3S,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate

[(3S,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate (PubChem CID 59550410) has the molecular formula C17H26O9 and a molecular weight of 374.39 g/mol. Its IUPAC name is [(3S,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate
PubChem CID59550410
Molecular FormulaC17H26O9
Molecular Weight374.39 g/mol
Exact Mass374.16
IUPAC Name[(3S,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H26O9/c1-8(2)14-16(24-11(5)20)17(25-12(6)21)15(23-10(4)19)13(26-14)7-22-9(3)18/h8,13-17H,7H2,1-6H3/t13?,14?,15-,16-,17-/m0/s1
InChIKeyRQHCFBQOOMMKGO-YOTSKQKMSA-N
XLogP0.77
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [(3S,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate (CID 59550410) is [(3S,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate is CC(=O)OCC1OC(C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate?
The InChIKey is RQHCFBQOOMMKGO-YOTSKQKMSA-N. The full InChI is InChI=1S/C17H26O9/c1-8(2)14-16(24-11(5)20)17(25-12(6)21)15(23-10(4)19)13(26-14)7-22-9(3)18/h8,13-17H,7H2,1-6H3/t13?,14?,15-,16-,17-/m0/s1.
What are the key properties of [(3S,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate?
[(3S,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate has a molecular weight of 374.39 g/mol, XLogP of 0.77, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate is sourced from PubChem (CID 59550410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).