[(2S,3S,4R,5R,6R)-5-acetyloxy-2-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate

C31H34O7 — CID 23628271

IUPAC[(2S,3S,4R,5R,6R)-5-acetyloxy-2-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OC(C)=O)[C@@H](COCc2ccccc2)O[C@H]1Cc1ccccc1
InChIInChI=1S/C31H34O7/c1-22(32)36-29-27(18-24-12-6-3-7-13-24)38-28(21-34-19-25-14-8-4-9-15-25)30(37-23(2)33)31(29)35-20-26-16-10-5-11-17-26/h3-17,27-31H,18-21H2,1-2H3/t27-,28+,29-,30+,31+/m0/s1
InChIKeyCEFILNBEGQDCGS-JWXZHISWSA-N
MW518.61 g/mol
LogP4.66
Rot. Bonds11

About [(2S,3S,4R,5R,6R)-5-acetyloxy-2-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate

[(2S,3S,4R,5R,6R)-5-acetyloxy-2-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate (PubChem CID 23628271) has the molecular formula C31H34O7 and a molecular weight of 518.61 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-5-acetyloxy-2-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6R)-5-acetyloxy-2-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
PubChem CID23628271
Molecular FormulaC31H34O7
Molecular Weight518.61 g/mol
Exact Mass518.23
IUPAC Name[(2S,3S,4R,5R,6R)-5-acetyloxy-2-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OC(C)=O)[C@@H](COCc2ccccc2)O[C@H]1Cc1ccccc1
InChIInChI=1S/C31H34O7/c1-22(32)36-29-27(18-24-12-6-3-7-13-24)38-28(21-34-19-25-14-8-4-9-15-25)30(37-23(2)33)31(29)35-20-26-16-10-5-11-17-26/h3-17,27-31H,18-21H2,1-2H3/t27-,28+,29-,30+,31+/m0/s1
InChIKeyCEFILNBEGQDCGS-JWXZHISWSA-N
XLogP4.66
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2S,3S,4R,5R,6R)-5-acetyloxy-2-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-5-acetyloxy-2-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R,6R)-5-acetyloxy-2-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate (CID 23628271) is [(2S,3S,4R,5R,6R)-5-acetyloxy-2-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6R)-5-acetyloxy-2-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R,6R)-5-acetyloxy-2-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OC(C)=O)[C@@H](COCc2ccccc2)O[C@H]1Cc1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R,6R)-5-acetyloxy-2-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
The InChIKey is CEFILNBEGQDCGS-JWXZHISWSA-N. The full InChI is InChI=1S/C31H34O7/c1-22(32)36-29-27(18-24-12-6-3-7-13-24)38-28(21-34-19-25-14-8-4-9-15-25)30(37-23(2)33)31(29)35-20-26-16-10-5-11-17-26/h3-17,27-31H,18-21H2,1-2H3/t27-,28+,29-,30+,31+/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6R)-5-acetyloxy-2-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
[(2S,3S,4R,5R,6R)-5-acetyloxy-2-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate has a molecular weight of 518.61 g/mol, XLogP of 4.66, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6R)-5-acetyloxy-2-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 23628271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).