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

C29H30O7 — CID 11248859

IUPAC[(3S,4S,5R,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H30O7/c1-21(30)35-28-27(34-19-24-15-9-4-10-16-24)26(33-18-23-13-7-3-8-14-23)25(36-29(28)31)20-32-17-22-11-5-2-6-12-22/h2-16,25-28H,17-20H2,1H3/t25-,26-,27+,28+/m1/s1
InChIKeyQCOWRTWDWZUUBD-VIJSPRBVSA-N
MW490.55 g/mol
LogP4.23
Rot. Bonds11

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

[(3S,4S,5R,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate (PubChem CID 11248859) has the molecular formula C29H30O7 and a molecular weight of 490.55 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
PubChem CID11248859
Molecular FormulaC29H30O7
Molecular Weight490.55 g/mol
Exact Mass490.20
IUPAC Name[(3S,4S,5R,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H30O7/c1-21(30)35-28-27(34-19-24-15-9-4-10-16-24)26(33-18-23-13-7-3-8-14-23)25(36-29(28)31)20-32-17-22-11-5-2-6-12-22/h2-16,25-28H,17-20H2,1H3/t25-,26-,27+,28+/m1/s1
InChIKeyQCOWRTWDWZUUBD-VIJSPRBVSA-N
XLogP4.23
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3S,4S,5R,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-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
Tribenzyl citrate
CID 220016
(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
Dimethyl 3,5-diphenyltetrahydro-2,4-furandicarboxylate
CID 11836756
(2S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-one
CID 10624274
[(2S,3S,4R,5R,6R)-5-acetyloxy-2-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 23628271
[(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
[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl acetate
CID 44414287
Benzyl 2,3,4-tri-O-benzyl-D-glucopyranosyluronate
CID 87960890
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(1-phenylethoxy)oxane-2-carboxylic acid
CID 54040250

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate (CID 11248859) is [(3S,4S,5R,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate is CC(=O)O[C@@H]1C(=O)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(3S,4S,5R,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
The InChIKey is QCOWRTWDWZUUBD-VIJSPRBVSA-N. The full InChI is InChI=1S/C29H30O7/c1-21(30)35-28-27(34-19-24-15-9-4-10-16-24)26(33-18-23-13-7-3-8-14-23)25(36-29(28)31)20-32-17-22-11-5-2-6-12-22/h2-16,25-28H,17-20H2,1H3/t25-,26-,27+,28+/m1/s1.
What are the key properties of [(3S,4S,5R,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
[(3S,4S,5R,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate has a molecular weight of 490.55 g/mol, XLogP of 4.23, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 11248859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).