[(3R,4R,5S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxan-3-yl] 2-methylpropane-2-sulfonate

C48H60O11S — CID 10284302

IUPAC[(3R,4R,5S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxan-3-yl] 2-methylpropane-2-sulfonate
SMILESCOCOCCC1OC(CC2=CC[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O2)[C@@H](OS(=O)(=O)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C48H60O11S/c1-48(2,3)60(49,50)59-46-43(29-40-25-26-41(54-31-37-19-11-6-12-20-37)44(57-40)34-53-30-36-17-9-5-10-18-36)58-42(27-28-52-35-51-4)45(55-32-38-21-13-7-14-22-38)47(46)56-33-39-23-15-8-16-24-39/h5-25,41-47H,26-35H2,1-4H3/t41-,42?,43?,44+,45-,46+,47+/m0/s1
InChIKeyZXZGJCRMSDBOTA-PRDCKBCFSA-N
MW845.06 g/mol
LogP8.31
Rot. Bonds22

About [(3R,4R,5S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxan-3-yl] 2-methylpropane-2-sulfonate

[(3R,4R,5S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxan-3-yl] 2-methylpropane-2-sulfonate (PubChem CID 10284302) has the molecular formula C48H60O11S and a molecular weight of 845.06 g/mol. Its IUPAC name is [(3R,4R,5S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxan-3-yl] 2-methylpropane-2-sulfonate.

Molecular Properties

Compound Name[(3R,4R,5S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxan-3-yl] 2-methylpropane-2-sulfonate
PubChem CID10284302
Molecular FormulaC48H60O11S
Molecular Weight845.06 g/mol
Exact Mass844.39
IUPAC Name[(3R,4R,5S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxan-3-yl] 2-methylpropane-2-sulfonate
SMILESCOCOCCC1OC(CC2=CC[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O2)[C@@H](OS(=O)(=O)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C48H60O11S/c1-48(2,3)60(49,50)59-46-43(29-40-25-26-41(54-31-37-19-11-6-12-20-37)44(57-40)34-53-30-36-17-9-5-10-18-36)58-42(27-28-52-35-51-4)45(55-32-38-21-13-7-14-22-38)47(46)56-33-39-23-15-8-16-24-39/h5-25,41-47H,26-35H2,1-4H3/t41-,42?,43?,44+,45-,46+,47+/m0/s1
InChIKeyZXZGJCRMSDBOTA-PRDCKBCFSA-N
XLogP8.31
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.06
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3R,4R,5S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxan-3-yl] 2-methylpropane-2-sulfonate with MolForge

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Related Compounds

(2S,3S,4R,5R,6R)-2-[3-(methoxymethoxy)propyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxane
CID 100915549
(2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane
CID 91448130
[(2R,3S,4R,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate
CID 71313916
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate
CID 102122168
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3R,4S,5R,6R)-2-ethylsulfonyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101169404
3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoic acid
CID 135018017
O-phenyl (2R,3R,4S,5R,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate
CID 10963137
(2R,4S,5S,6R)-3-deuterio-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10456375
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
1,1-difluoro-2-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propan-2-ol
CID 71513608

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxan-3-yl] 2-methylpropane-2-sulfonate?
The IUPAC name of [(3R,4R,5S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxan-3-yl] 2-methylpropane-2-sulfonate (CID 10284302) is [(3R,4R,5S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxan-3-yl] 2-methylpropane-2-sulfonate.
What is the SMILES notation for [(3R,4R,5S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxan-3-yl] 2-methylpropane-2-sulfonate?
The canonical SMILES for [(3R,4R,5S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxan-3-yl] 2-methylpropane-2-sulfonate is COCOCCC1OC(CC2=CC[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O2)[C@@H](OS(=O)(=O)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(3R,4R,5S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxan-3-yl] 2-methylpropane-2-sulfonate?
The InChIKey is ZXZGJCRMSDBOTA-PRDCKBCFSA-N. The full InChI is InChI=1S/C48H60O11S/c1-48(2,3)60(49,50)59-46-43(29-40-25-26-41(54-31-37-19-11-6-12-20-37)44(57-40)34-53-30-36-17-9-5-10-18-36)58-42(27-28-52-35-51-4)45(55-32-38-21-13-7-14-22-38)47(46)56-33-39-23-15-8-16-24-39/h5-25,41-47H,26-35H2,1-4H3/t41-,42?,43?,44+,45-,46+,47+/m0/s1.
What are the key properties of [(3R,4R,5S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxan-3-yl] 2-methylpropane-2-sulfonate?
[(3R,4R,5S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxan-3-yl] 2-methylpropane-2-sulfonate has a molecular weight of 845.06 g/mol, XLogP of 8.31, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)-2-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxan-3-yl] 2-methylpropane-2-sulfonate is sourced from PubChem (CID 10284302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).