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

C65H70O14S — CID 10931188

IUPAC[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-(2-benzylsulfonylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@H](OCCS(=O)(=O)Cc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C65H70O14S/c1-48(66)70-45-56-58(71-39-49-23-9-2-10-24-49)61(74-42-52-29-15-5-16-30-52)63(76-44-54-33-19-7-20-34-54)65(79-56)77-46-57-59(72-40-50-25-11-3-12-26-50)60(73-41-51-27-13-4-14-28-51)62(75-43-53-31-17-6-18-32-53)64(78-57)69-37-38-80(67,68)47-55-35-21-8-22-36-55/h2-36,56-65H,37-47H2,1H3/t56-,57-,58-,59-,60+,61+,62-,63-,64+,65+/m1/s1
InChIKeyACRPKGHZNCTXRG-RUQOLQDKSA-N
MW1107.33 g/mol
LogP10.16
Rot. Bonds29

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

[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-(2-benzylsulfonylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate (PubChem CID 10931188) has the molecular formula C65H70O14S and a molecular weight of 1107.33 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-(2-benzylsulfonylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-(2-benzylsulfonylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
PubChem CID10931188
Molecular FormulaC65H70O14S
Molecular Weight1107.33 g/mol
Exact Mass1106.45
IUPAC Name[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-(2-benzylsulfonylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@H](OCCS(=O)(=O)Cc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C65H70O14S/c1-48(66)70-45-56-58(71-39-49-23-9-2-10-24-49)61(74-42-52-29-15-5-16-30-52)63(76-44-54-33-19-7-20-34-54)65(79-56)77-46-57-59(72-40-50-25-11-3-12-26-50)60(73-41-51-27-13-4-14-28-51)62(75-43-53-31-17-6-18-32-53)64(78-57)69-37-38-80(67,68)47-55-35-21-8-22-36-55/h2-36,56-65H,37-47H2,1H3/t56-,57-,58-,59-,60+,61+,62-,63-,64+,65+/m1/s1
InChIKeyACRPKGHZNCTXRG-RUQOLQDKSA-N
XLogP10.16
TPSA152.74 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.33
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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

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Related Compounds

ethyl 3-methyl-1-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine-2-carboxylate
CID 10077178
phenyl 3-methyl-1-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine-2-carboxylate
CID 44312828
(7,8-Bis-benzyloxy-6-benzyloxymethyl-1,1-dioxo-3-phenyl-6,7,8,8a-tetrahydro-1H,4aH-4,5-dioxa-1lambda*6*-thia-naphthalen-2-yl)-phenyl-methanone
CID 44312406
[(2R,3R,4S,5R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 156015102
7,8-Bis-benzyloxy-6-benzyloxymethyl-3-methyl-6,7,8,8a-tetrahydro-4aH-4,5-dioxa-1-thia-naphthalene-2-carboxylic acid ethyl ester
CID 44312761
[3,4-Diacetoxy-6-benzyloxy-5-[3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]sulfanyl-tetrahydropyran-2-yl]methyl acetate
CID 455954
[4-(2,6-Diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-phenyl-1,3-dioxan-5-yl] methanesulfonate
CID 251716
2,3,4,6-tetra-O-benzylgalactopyranosyl phenyl sulfoxide
CID 3081659
Phenyl bzac4Glu
CID 16131344
3,4,5,7-Tetra-O-benzyl-1-deoxy-alpha-D-gluco-hept-2-ulopyranosyl-(2A(R)1)-3,4,6-tri-O-acetyl-2-deoxy-2-fluoro-beta-D-glucopyranoside
CID 49873654
3,4,5,7-Tetra-O-benzyl-1-deoxy-alpha-D-galacto-hept-2-ulopyranosyl-(2A(R)1)-3,4,6-tri-O-acetyl-2-deoxy-2-fluoro-alpha-D-glucopyranoside
CID 49873658
3,4,5,7-Tetra-O-benzyl-1-deoxy-alpha-D-gluco-hept-2-ulopyranosyl-(2A(R)1)-2,4,6-tri-O-acetyl-3-deoxy-3-fluoro-alpha-D-glucopyranoside
CID 49873660

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-(2-benzylsulfonylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-(2-benzylsulfonylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate (CID 10931188) is [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-(2-benzylsulfonylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-(2-benzylsulfonylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-(2-benzylsulfonylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@H](OCCS(=O)(=O)Cc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-(2-benzylsulfonylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate?
The InChIKey is ACRPKGHZNCTXRG-RUQOLQDKSA-N. The full InChI is InChI=1S/C65H70O14S/c1-48(66)70-45-56-58(71-39-49-23-9-2-10-24-49)61(74-42-52-29-15-5-16-30-52)63(76-44-54-33-19-7-20-34-54)65(79-56)77-46-57-59(72-40-50-25-11-3-12-26-50)60(73-41-51-27-13-4-14-28-51)62(75-43-53-31-17-6-18-32-53)64(78-57)69-37-38-80(67,68)47-55-35-21-8-22-36-55/h2-36,56-65H,37-47H2,1H3/t56-,57-,58-,59-,60+,61+,62-,63-,64+,65+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-(2-benzylsulfonylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-(2-benzylsulfonylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate has a molecular weight of 1107.33 g/mol, XLogP of 10.16, 29 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-(2-benzylsulfonylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 10931188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).