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

C39H44O8S — CID 135033229

IUPAC[(2R,4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(2-propan-2-ylsulfinylphenyl)methoxy]oxan-3-yl] acetate
SMILESCC(=O)OC1[C@H](OCc2ccccc2S(=O)C(C)C)OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C39H44O8S/c1-28(2)48(41)35-22-14-13-21-33(35)26-45-39-38(46-29(3)40)37(44-25-32-19-11-6-12-20-32)36(43-24-31-17-9-5-10-18-31)34(47-39)27-42-23-30-15-7-4-8-16-30/h4-22,28,34,36-39H,23-27H2,1-3H3/t34?,36-,37-,38?,39+,48?/m0/s1
InChIKeyCSZAGTJYDMDPJJ-GGBDOKGFSA-N
MW672.84 g/mol
LogP6.76
Rot. Bonds16

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

[(2R,4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(2-propan-2-ylsulfinylphenyl)methoxy]oxan-3-yl] acetate (PubChem CID 135033229) has the molecular formula C39H44O8S and a molecular weight of 672.84 g/mol. Its IUPAC name is [(2R,4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(2-propan-2-ylsulfinylphenyl)methoxy]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(2-propan-2-ylsulfinylphenyl)methoxy]oxan-3-yl] acetate
PubChem CID135033229
Molecular FormulaC39H44O8S
Molecular Weight672.84 g/mol
Exact Mass672.28
IUPAC Name[(2R,4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(2-propan-2-ylsulfinylphenyl)methoxy]oxan-3-yl] acetate
SMILESCC(=O)OC1[C@H](OCc2ccccc2S(=O)C(C)C)OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C39H44O8S/c1-28(2)48(41)35-22-14-13-21-33(35)26-45-39-38(46-29(3)40)37(44-25-32-19-11-6-12-20-32)36(43-24-31-17-9-5-10-18-31)34(47-39)27-42-23-30-15-7-4-8-16-30/h4-22,28,34,36-39H,23-27H2,1-3H3/t34?,36-,37-,38?,39+,48?/m0/s1
InChIKeyCSZAGTJYDMDPJJ-GGBDOKGFSA-N
XLogP6.76
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.84
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102331110
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-6-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 25193340
[4-[[(2S,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]phenyl]methyl acetate
CID 101397302
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 14332252
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 57325944
[(2S,3R,4S,5R)-2-[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 101066091
[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-carbamoyloxy-6-[(2S,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 10996542
[(2R,3S,4S,5R,6R)-3-acetyloxy-6-[(2R,3S,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11858571
[(2S,3S,4S,5R,6S)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 129034510

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(2-propan-2-ylsulfinylphenyl)methoxy]oxan-3-yl] acetate?
The IUPAC name of [(2R,4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(2-propan-2-ylsulfinylphenyl)methoxy]oxan-3-yl] acetate (CID 135033229) is [(2R,4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(2-propan-2-ylsulfinylphenyl)methoxy]oxan-3-yl] acetate.
What is the SMILES notation for [(2R,4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(2-propan-2-ylsulfinylphenyl)methoxy]oxan-3-yl] acetate?
The canonical SMILES for [(2R,4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(2-propan-2-ylsulfinylphenyl)methoxy]oxan-3-yl] acetate is CC(=O)OC1[C@H](OCc2ccccc2S(=O)C(C)C)OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(2-propan-2-ylsulfinylphenyl)methoxy]oxan-3-yl] acetate?
The InChIKey is CSZAGTJYDMDPJJ-GGBDOKGFSA-N. The full InChI is InChI=1S/C39H44O8S/c1-28(2)48(41)35-22-14-13-21-33(35)26-45-39-38(46-29(3)40)37(44-25-32-19-11-6-12-20-32)36(43-24-31-17-9-5-10-18-31)34(47-39)27-42-23-30-15-7-4-8-16-30/h4-22,28,34,36-39H,23-27H2,1-3H3/t34?,36-,37-,38?,39+,48?/m0/s1.
What are the key properties of [(2R,4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(2-propan-2-ylsulfinylphenyl)methoxy]oxan-3-yl] acetate?
[(2R,4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(2-propan-2-ylsulfinylphenyl)methoxy]oxan-3-yl] acetate has a molecular weight of 672.84 g/mol, XLogP of 6.76, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(2-propan-2-ylsulfinylphenyl)methoxy]oxan-3-yl] acetate is sourced from PubChem (CID 135033229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).