(3R,4S,5S,6R)-2-[4-methyl-5-[(4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol

C56H56O6S — CID 59243507

IUPAC(3R,4S,5S,6R)-2-[4-methyl-5-[(4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
SMILESCc1ccc(Cc2cc(C3(O)S[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c(OCc3ccccc3)cc2C)cc1
InChIInChI=1S/C56H56O6S/c1-41-28-30-43(31-29-41)33-49-34-50(51(32-42(49)2)59-36-45-20-10-4-11-21-45)56(57)55(62-39-48-26-16-7-17-27-48)54(61-38-47-24-14-6-15-25-47)53(60-37-46-22-12-5-13-23-46)52(63-56)40-58-35-44-18-8-3-9-19-44/h3-32,34,52-55,57H,33,35-40H2,1-2H3/t52-,53-,54+,55-,56?/m1/s1
InChIKeyBDNLMKZKQLLVCQ-UNXRTQJZSA-N
MW857.13 g/mol
LogP11.71
Rot. Bonds19

About (3R,4S,5S,6R)-2-[4-methyl-5-[(4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol

(3R,4S,5S,6R)-2-[4-methyl-5-[(4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol (PubChem CID 59243507) has the molecular formula C56H56O6S and a molecular weight of 857.13 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[4-methyl-5-[(4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-[4-methyl-5-[(4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
PubChem CID59243507
Molecular FormulaC56H56O6S
Molecular Weight857.13 g/mol
Exact Mass856.38
IUPAC Name(3R,4S,5S,6R)-2-[4-methyl-5-[(4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
SMILESCc1ccc(Cc2cc(C3(O)S[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c(OCc3ccccc3)cc2C)cc1
InChIInChI=1S/C56H56O6S/c1-41-28-30-43(31-29-41)33-49-34-50(51(32-42(49)2)59-36-45-20-10-4-11-21-45)56(57)55(62-39-48-26-16-7-17-27-48)54(61-38-47-24-14-6-15-25-47)53(60-37-46-22-12-5-13-23-46)52(63-56)40-58-35-44-18-8-3-9-19-44/h3-32,34,52-55,57H,33,35-40H2,1-2H3/t52-,53-,54+,55-,56?/m1/s1
InChIKeyBDNLMKZKQLLVCQ-UNXRTQJZSA-N
XLogP11.71
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.13
LogP ≤ 511.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,4S,5S,6R)-2-[4-methyl-5-[(4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol with MolForge

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Related Compounds

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
(3R,4S,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 46202242
(3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 154551605
(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,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
(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
(1S,2R,3S,4R,5R)-1-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol
CID 67460491
(2R,4R,5S,6S)-6-[5-[(4-cyclopropylphenyl)methyl]-4-methyl-2-phenylmethoxyphenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one
CID 153362000
(3S,3'R,4'S,5'S,6'R)-5-ethyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane]
CID 59279091
1-bromo-5-[(4-ethylphenyl)methyl]-4-methyl-2-phenylmethoxybenzene
CID 59243503
1-[(3S,4S,5R)-3-fluoro-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]ethanone
CID 118108810
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethynylphenyl)methyl]-6-methyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]
CID 87227148

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-[4-methyl-5-[(4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol?
The IUPAC name of (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) is (3R,4S,5S,6R)-2-[4-methyl-5-[(4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol.
What is the SMILES notation for (3R,4S,5S,6R)-2-[4-methyl-5-[(4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol?
The canonical SMILES for (3R,4S,5S,6R)-2-[4-methyl-5-[(4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol is Cc1ccc(Cc2cc(C3(O)S[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c(OCc3ccccc3)cc2C)cc1.
What is the InChIKey of (3R,4S,5S,6R)-2-[4-methyl-5-[(4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol?
The InChIKey is BDNLMKZKQLLVCQ-UNXRTQJZSA-N. The full InChI is InChI=1S/C56H56O6S/c1-41-28-30-43(31-29-41)33-49-34-50(51(32-42(49)2)59-36-45-20-10-4-11-21-45)56(57)55(62-39-48-26-16-7-17-27-48)54(61-38-47-24-14-6-15-25-47)53(60-37-46-22-12-5-13-23-46)52(63-56)40-58-35-44-18-8-3-9-19-44/h3-32,34,52-55,57H,33,35-40H2,1-2H3/t52-,53-,54+,55-,56?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-2-[4-methyl-5-[(4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol?
(3R,4S,5S,6R)-2-[4-methyl-5-[(4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol has a molecular weight of 857.13 g/mol, XLogP of 11.71, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-2-[4-methyl-5-[(4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol is sourced from PubChem (CID 59243507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).