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

C37H40O7 — CID 11261887

IUPACmethyl 2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H40O7/c1-39-34(38)22-32-35(41-24-29-16-8-3-9-17-29)37(43-26-31-20-12-5-13-21-31)36(42-25-30-18-10-4-11-19-30)33(44-32)27-40-23-28-14-6-2-7-15-28/h2-21,32-33,35-37H,22-27H2,1H3/t32-,33+,35-,36+,37+/m0/s1
InChIKeyUMDNVPYVOWZPDL-OJOYEBPYSA-N
MW596.72 g/mol
LogP6.29
Rot. Bonds15

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

methyl 2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate (PubChem CID 11261887) has the molecular formula C37H40O7 and a molecular weight of 596.72 g/mol. Its IUPAC name is methyl 2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
PubChem CID11261887
Molecular FormulaC37H40O7
Molecular Weight596.72 g/mol
Exact Mass596.28
IUPAC Namemethyl 2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H40O7/c1-39-34(38)22-32-35(41-24-29-16-8-3-9-17-29)37(43-26-31-20-12-5-13-21-31)36(42-25-30-18-10-4-11-19-30)33(44-32)27-40-23-28-14-6-2-7-15-28/h2-21,32-33,35-37H,22-27H2,1H3/t32-,33+,35-,36+,37+/m0/s1
InChIKeyUMDNVPYVOWZPDL-OJOYEBPYSA-N
XLogP6.29
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.72
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

8,9-Bis(phenylmethoxy)-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 162664103
[(1S,2S)-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-[[(1S,3S,4R,5S)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl]oxy]-1-phenylethyl] acetate
CID 155515607
3,4,5-Tribenzoyloxypentyl benzoate
CID 250877
(3R,4S,5R,6R)-3,4,5-Tris(benzyloxy)-6-((benzyloxy)methyl)oxan-2-one
CID 10907626
(3R,4R,5R)-3,4-bis(benzyloxy)-5-((benzyloxy)methyl)dihydrofuran-2(3H)-one
CID 11004289
Acetic acid (2R,3R,4R,5R,6R)-3-acetoxy-5,6-diethoxy-8-oxo-2-phenyl-oxocan-4-yl ester
CID 10454124
[(2S,3S,4R,5R,6R)-5-acetyloxy-2-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 23628271
[(1S,2R,4R,5R)-2,3,4,5-tetrabenzoyloxy-6-methoxycyclohexyl] benzoate
CID 42601428
[(2S,3S,4S,5R,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 44440775
(2S,4S,5R,6R)-2-ethyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440825
(2R,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 11092955
methyl 2,3,4,6-tetra-O-benzoyl-alpha-d-galacto-pyranoside
CID 13846495

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate (CID 11261887) is methyl 2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate is COC(=O)C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of methyl 2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The InChIKey is UMDNVPYVOWZPDL-OJOYEBPYSA-N. The full InChI is InChI=1S/C37H40O7/c1-39-34(38)22-32-35(41-24-29-16-8-3-9-17-29)37(43-26-31-20-12-5-13-21-31)36(42-25-30-18-10-4-11-19-30)33(44-32)27-40-23-28-14-6-2-7-15-28/h2-21,32-33,35-37H,22-27H2,1H3/t32-,33+,35-,36+,37+/m0/s1.
What are the key properties of methyl 2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
methyl 2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate has a molecular weight of 596.72 g/mol, XLogP of 6.29, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate is sourced from PubChem (CID 11261887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).