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

C65H70O12S — CID 10855185

IUPAC[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-(2-benzylsulfanylethoxy)-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](OCCSCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C65H70O12S/c1-48(66)68-45-56-58(69-39-49-23-9-2-10-24-49)61(72-42-52-29-15-5-16-30-52)63(74-44-54-33-19-7-20-34-54)65(77-56)75-46-57-59(70-40-50-25-11-3-12-26-50)60(71-41-51-27-13-4-14-28-51)62(73-43-53-31-17-6-18-32-53)64(76-57)67-37-38-78-47-55-35-21-8-22-36-55/h2-36,56-65H,37-47H2,1H3/t56-,57-,58-,59-,60+,61+,62-,63-,64+,65+/m1/s1
InChIKeyBPXXCYNYHYFERH-RUQOLQDKSA-N
MW1075.33 g/mol
LogP11.48
Rot. Bonds29

About [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-(2-benzylsulfanylethoxy)-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-benzylsulfanylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate (PubChem CID 10855185) has the molecular formula C65H70O12S and a molecular weight of 1075.33 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-(2-benzylsulfanylethoxy)-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-benzylsulfanylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
PubChem CID10855185
Molecular FormulaC65H70O12S
Molecular Weight1075.33 g/mol
Exact Mass1074.46
IUPAC Name[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-(2-benzylsulfanylethoxy)-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](OCCSCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C65H70O12S/c1-48(66)68-45-56-58(69-39-49-23-9-2-10-24-49)61(72-42-52-29-15-5-16-30-52)63(74-44-54-33-19-7-20-34-54)65(77-56)75-46-57-59(70-40-50-25-11-3-12-26-50)60(71-41-51-27-13-4-14-28-51)62(73-43-53-31-17-6-18-32-53)64(76-57)67-37-38-78-47-55-35-21-8-22-36-55/h2-36,56-65H,37-47H2,1H3/t56-,57-,58-,59-,60+,61+,62-,63-,64+,65+/m1/s1
InChIKeyBPXXCYNYHYFERH-RUQOLQDKSA-N
XLogP11.48
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.33
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-(2-benzylsulfanylethoxy)-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

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CID 10077178
(3R,4S,5R,6R)-2-but-2-ynoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 156019846
Methyl 2,3,4,6-tetrakis-O-(phenylmethyl)-alpha-D-glucopyranoside
CID 10840491
[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl acetate
CID 44414287
[(2R,3R,4S,5R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 156015102
Methyl 2,3,4,6-tetra-o-benzyl-D-glucopyranoside
CID 11203703
[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 10481313
[(3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11145250
benzyl 2,3,4,6-tetra-O-benzyl-D-glucopyranoside
CID 14283738
7,8-Bis-benzyloxy-6-benzyloxymethyl-3-methyl-6,7,8,8a-tetrahydro-4aH-4,5-dioxa-1-thia-naphthalene-2-carboxylic acid phenyl ester
CID 44312437

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-(2-benzylsulfanylethoxy)-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-benzylsulfanylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate (CID 10855185) is [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-(2-benzylsulfanylethoxy)-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-benzylsulfanylethoxy)-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-benzylsulfanylethoxy)-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](OCCSCc3ccccc3)[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-benzylsulfanylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate?
The InChIKey is BPXXCYNYHYFERH-RUQOLQDKSA-N. The full InChI is InChI=1S/C65H70O12S/c1-48(66)68-45-56-58(69-39-49-23-9-2-10-24-49)61(72-42-52-29-15-5-16-30-52)63(74-44-54-33-19-7-20-34-54)65(77-56)75-46-57-59(70-40-50-25-11-3-12-26-50)60(71-41-51-27-13-4-14-28-51)62(73-43-53-31-17-6-18-32-53)64(76-57)67-37-38-78-47-55-35-21-8-22-36-55/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-benzylsulfanylethoxy)-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-benzylsulfanylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate has a molecular weight of 1075.33 g/mol, XLogP of 11.48, 29 rotatable bonds, 0 hydrogen bond donors, and 13 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-benzylsulfanylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 10855185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).