[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-[[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-dimethylsilyl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate

C48H58O14SSi — CID 135049598

IUPAC[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-[[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-dimethylsilyl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[Si](C)(C)O[C@@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]2Sc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C48H58O14SSi/c1-32(49)54-31-40-42(57-33(2)50)43(58-34(3)51)46(48(60-40)63-38-25-17-10-18-26-38)62-64(5,6)61-44-41(55-28-36-21-13-8-14-22-36)39(30-53-27-35-19-11-7-12-20-35)59-47(52-4)45(44)56-29-37-23-15-9-16-24-37/h7-26,39-48H,27-31H2,1-6H3/t39-,40-,41-,42-,43+,44+,45-,46-,47+,48-/m1/s1
InChIKeyHKDPKLBHMLCFLO-GPOQTLLRSA-N
MW919.13 g/mol
LogP7.16
Rot. Bonds21

About [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-[[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-dimethylsilyl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-[[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-dimethylsilyl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate (PubChem CID 135049598) has the molecular formula C48H58O14SSi and a molecular weight of 919.13 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-[[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-dimethylsilyl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-[[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-dimethylsilyl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate
PubChem CID135049598
Molecular FormulaC48H58O14SSi
Molecular Weight919.13 g/mol
Exact Mass918.33
IUPAC Name[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-[[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-dimethylsilyl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[Si](C)(C)O[C@@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]2Sc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C48H58O14SSi/c1-32(49)54-31-40-42(57-33(2)50)43(58-34(3)51)46(48(60-40)63-38-25-17-10-18-26-38)62-64(5,6)61-44-41(55-28-36-21-13-8-14-22-36)39(30-53-27-35-19-11-7-12-20-35)59-47(52-4)45(44)56-29-37-23-15-9-16-24-37/h7-26,39-48H,27-31H2,1-6H3/t39-,40-,41-,42-,43+,44+,45-,46-,47+,48-/m1/s1
InChIKeyHKDPKLBHMLCFLO-GPOQTLLRSA-N
XLogP7.16
TPSA152.74 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.13
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-[[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-dimethylsilyl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

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CID 44312761
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CID 563133
(2R,3S,4S,5R,6S)-3,4,5-Tris(benzyloxy)-2-((benzyloxy)methyl)-6-(phenylthio)tetrahydro-2H-pyran
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Bn(-2)[Bn(-3)][TBDPS(-6)]Glc4Ac(a1-6)[Bn(-2)][Bn(-3)]a-Glc1F4Ac
CID 134878598
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CID 135060785
Bn(-2)[Bn(-3)][Bn(-4)][Bn(-6)]Gal(a1-3)[Bz(-2)][Bz(-6)]Gal4Ac(b)-SEt
CID 10581836
tert-butyldiphenyl(((2R,3R,4S,5R,6S)-3,4,5-tris(benzyloxy)-6-(phenylthio)tetrahydro-2H-pyran-2-yl)methoxy)silane
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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-[[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-dimethylsilyl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-[[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-dimethylsilyl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate (CID 135049598) is [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-[[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-dimethylsilyl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-[[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-dimethylsilyl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-[[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-dimethylsilyl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[Si](C)(C)O[C@@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]2Sc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-[[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-dimethylsilyl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate?
The InChIKey is HKDPKLBHMLCFLO-GPOQTLLRSA-N. The full InChI is InChI=1S/C48H58O14SSi/c1-32(49)54-31-40-42(57-33(2)50)43(58-34(3)51)46(48(60-40)63-38-25-17-10-18-26-38)62-64(5,6)61-44-41(55-28-36-21-13-8-14-22-36)39(30-53-27-35-19-11-7-12-20-35)59-47(52-4)45(44)56-29-37-23-15-9-16-24-37/h7-26,39-48H,27-31H2,1-6H3/t39-,40-,41-,42-,43+,44+,45-,46-,47+,48-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-[[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-dimethylsilyl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-[[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-dimethylsilyl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 919.13 g/mol, XLogP of 7.16, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-[[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-dimethylsilyl]oxy-6-phenylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 135049598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).