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

C18H22O7 — CID 134878643

IUPAC[(2R,3R,4S)-3,4-diacetyloxy-5-benzyloxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Cc2ccccc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H22O7/c1-11(19)22-10-16-18(24-13(3)21)17(23-12(2)20)15(25-16)9-14-7-5-4-6-8-14/h4-8,15-18H,9-10H2,1-3H3/t15?,16-,17+,18-/m1/s1
InChIKeyKAPIUKOPYSEBKN-HQSKLWIPSA-N
MW350.37 g/mol
LogP1.42
Rot. Bonds6

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

[(2R,3R,4S)-3,4-diacetyloxy-5-benzyloxolan-2-yl]methyl acetate (PubChem CID 134878643) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is [(2R,3R,4S)-3,4-diacetyloxy-5-benzyloxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S)-3,4-diacetyloxy-5-benzyloxolan-2-yl]methyl acetate
PubChem CID134878643
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name[(2R,3R,4S)-3,4-diacetyloxy-5-benzyloxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Cc2ccccc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H22O7/c1-11(19)22-10-16-18(24-13(3)21)17(23-12(2)20)15(25-16)9-14-7-5-4-6-8-14/h4-8,15-18H,9-10H2,1-3H3/t15?,16-,17+,18-/m1/s1
InChIKeyKAPIUKOPYSEBKN-HQSKLWIPSA-N
XLogP1.42
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-3,4-diacetyloxy-5-benzyloxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S)-3,4-diacetyloxy-5-benzyloxolan-2-yl]methyl acetate (CID 134878643) is [(2R,3R,4S)-3,4-diacetyloxy-5-benzyloxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S)-3,4-diacetyloxy-5-benzyloxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S)-3,4-diacetyloxy-5-benzyloxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(Cc2ccccc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S)-3,4-diacetyloxy-5-benzyloxolan-2-yl]methyl acetate?
The InChIKey is KAPIUKOPYSEBKN-HQSKLWIPSA-N. The full InChI is InChI=1S/C18H22O7/c1-11(19)22-10-16-18(24-13(3)21)17(23-12(2)20)15(25-16)9-14-7-5-4-6-8-14/h4-8,15-18H,9-10H2,1-3H3/t15?,16-,17+,18-/m1/s1.
What are the key properties of [(2R,3R,4S)-3,4-diacetyloxy-5-benzyloxolan-2-yl]methyl acetate?
[(2R,3R,4S)-3,4-diacetyloxy-5-benzyloxolan-2-yl]methyl acetate has a molecular weight of 350.37 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-3,4-diacetyloxy-5-benzyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 134878643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).