ethane;(2S,3R,4S,5S,6R)-2-[5-[hydroxy-[4-(methoxymethoxy)phenyl]methyl]-4-methyl-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol

C59H64O9S — CID 91098113

IUPACethane;(2S,3R,4S,5S,6R)-2-[5-[hydroxy-[4-(methoxymethoxy)phenyl]methyl]-4-methyl-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
SMILESCC.COCOc1ccc(C(O)c2cc([C@]3(O)S[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c(OCc3ccccc3)cc2C)cc1
InChIInChI=1S/C57H58O9S.C2H6/c1-41-32-51(62-35-43-20-10-4-11-21-43)50(33-49(41)53(58)47-28-30-48(31-29-47)66-40-60-2)57(59)56(65-38-46-26-16-7-17-27-46)55(64-37-45-24-14-6-15-25-45)54(63-36-44-22-12-5-13-23-44)52(67-57)39-61-34-42-18-8-3-9-19-42;1-2/h3-33,52-56,58-59H,34-40H2,1-2H3;1-2H3/t52-,53?,54-,55+,56-,57+;/m1./s1
InChIKeyJDHQUHKZJXAFOW-MCSADHGLSA-N
MW949.22 g/mol
LogP11.90
Rot. Bonds22

About ethane;(2S,3R,4S,5S,6R)-2-[5-[hydroxy-[4-(methoxymethoxy)phenyl]methyl]-4-methyl-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol

ethane;(2S,3R,4S,5S,6R)-2-[5-[hydroxy-[4-(methoxymethoxy)phenyl]methyl]-4-methyl-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol (PubChem CID 91098113) has the molecular formula C59H64O9S and a molecular weight of 949.22 g/mol. Its IUPAC name is ethane;(2S,3R,4S,5S,6R)-2-[5-[hydroxy-[4-(methoxymethoxy)phenyl]methyl]-4-methyl-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol.

Molecular Properties

Compound Nameethane;(2S,3R,4S,5S,6R)-2-[5-[hydroxy-[4-(methoxymethoxy)phenyl]methyl]-4-methyl-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
PubChem CID91098113
Molecular FormulaC59H64O9S
Molecular Weight949.22 g/mol
Exact Mass948.43
IUPAC Nameethane;(2S,3R,4S,5S,6R)-2-[5-[hydroxy-[4-(methoxymethoxy)phenyl]methyl]-4-methyl-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
SMILESCC.COCOc1ccc(C(O)c2cc([C@]3(O)S[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c(OCc3ccccc3)cc2C)cc1
InChIInChI=1S/C57H58O9S.C2H6/c1-41-32-51(62-35-43-20-10-4-11-21-43)50(33-49(41)53(58)47-28-30-48(31-29-47)66-40-60-2)57(59)56(65-38-46-26-16-7-17-27-46)55(64-37-45-24-14-6-15-25-45)54(63-36-44-22-12-5-13-23-44)52(67-57)39-61-34-42-18-8-3-9-19-42;1-2/h3-33,52-56,58-59H,34-40H2,1-2H3;1-2H3/t52-,53?,54-,55+,56-,57+;/m1./s1
InChIKeyJDHQUHKZJXAFOW-MCSADHGLSA-N
XLogP11.90
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.22
LogP ≤ 511.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethane;(2S,3R,4S,5S,6R)-2-[5-[hydroxy-[4-(methoxymethoxy)phenyl]methyl]-4-methyl-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol with MolForge

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Related Compounds

(3R,4S,5S,6R)-2-[4-methyl-5-[(4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 59243507
(3R,4S,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 46202242
(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxy-2-methylphenyl)-hydroxymethyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 67069093
(3R,4S,5S,6R)-2-[4-chloro-3-[(4-propan-2-ylphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 46202899
(3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 154551605
1-[4-(methoxymethoxy)phenyl]-4-(4-methylphenyl)-2-phenylmethoxybenzene
CID 118944139
(3R,4S,5S,6R)-2-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 122439109
(4-methoxyphenyl)-(7-methoxy-3-phenylmethoxynaphthalen-2-yl)methanol
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1-[(3S,4S,5R)-3-fluoro-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]ethanone
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(1S,2R,3S,4R,5R)-1-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol
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(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
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CID 59279091

Frequently Asked Questions

What is the IUPAC name of ethane;(2S,3R,4S,5S,6R)-2-[5-[hydroxy-[4-(methoxymethoxy)phenyl]methyl]-4-methyl-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol?
The IUPAC name of ethane;(2S,3R,4S,5S,6R)-2-[5-[hydroxy-[4-(methoxymethoxy)phenyl]methyl]-4-methyl-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol (CID 91098113) is ethane;(2S,3R,4S,5S,6R)-2-[5-[hydroxy-[4-(methoxymethoxy)phenyl]methyl]-4-methyl-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol.
What is the SMILES notation for ethane;(2S,3R,4S,5S,6R)-2-[5-[hydroxy-[4-(methoxymethoxy)phenyl]methyl]-4-methyl-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol?
The canonical SMILES for ethane;(2S,3R,4S,5S,6R)-2-[5-[hydroxy-[4-(methoxymethoxy)phenyl]methyl]-4-methyl-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol is CC.COCOc1ccc(C(O)c2cc([C@]3(O)S[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c(OCc3ccccc3)cc2C)cc1.
What is the InChIKey of ethane;(2S,3R,4S,5S,6R)-2-[5-[hydroxy-[4-(methoxymethoxy)phenyl]methyl]-4-methyl-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol?
The InChIKey is JDHQUHKZJXAFOW-MCSADHGLSA-N. The full InChI is InChI=1S/C57H58O9S.C2H6/c1-41-32-51(62-35-43-20-10-4-11-21-43)50(33-49(41)53(58)47-28-30-48(31-29-47)66-40-60-2)57(59)56(65-38-46-26-16-7-17-27-46)55(64-37-45-24-14-6-15-25-45)54(63-36-44-22-12-5-13-23-44)52(67-57)39-61-34-42-18-8-3-9-19-42;1-2/h3-33,52-56,58-59H,34-40H2,1-2H3;1-2H3/t52-,53?,54-,55+,56-,57+;/m1./s1.
What are the key properties of ethane;(2S,3R,4S,5S,6R)-2-[5-[hydroxy-[4-(methoxymethoxy)phenyl]methyl]-4-methyl-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol?
ethane;(2S,3R,4S,5S,6R)-2-[5-[hydroxy-[4-(methoxymethoxy)phenyl]methyl]-4-methyl-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol has a molecular weight of 949.22 g/mol, XLogP of 11.90, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S,3R,4S,5S,6R)-2-[5-[hydroxy-[4-(methoxymethoxy)phenyl]methyl]-4-methyl-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol is sourced from PubChem (CID 91098113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).