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

C49H50O5S — CID 154551605

IUPAC(3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
SMILESCCc1ccc(Cc2cccc(C3(O)S[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)C(OCc4ccccc4)[C@H]3OCc3ccccc3)c2)cc1
InChIInChI=1S/C49H50O5S/c1-2-37-26-28-38(29-27-37)30-43-24-15-25-44(31-43)49(50)48(54-35-42-22-13-6-14-23-42)47(53-34-41-20-11-5-12-21-41)46(52-33-40-18-9-4-10-19-40)45(55-49)36-51-32-39-16-7-3-8-17-39/h3-29,31,45-48,50H,2,30,32-36H2,1H3/t45-,46-,47?,48-,49?/m1/s1
InChIKeyHPEPVHVNKAGZGE-ISOXCELISA-N
MW751.00 g/mol
LogP10.07
Rot. Bonds17

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

(3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol (PubChem CID 154551605) has the molecular formula C49H50O5S and a molecular weight of 751.00 g/mol. Its IUPAC name is (3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol.

Molecular Properties

Compound Name(3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
PubChem CID154551605
Molecular FormulaC49H50O5S
Molecular Weight751.00 g/mol
Exact Mass750.34
IUPAC Name(3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
SMILESCCc1ccc(Cc2cccc(C3(O)S[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)C(OCc4ccccc4)[C@H]3OCc3ccccc3)c2)cc1
InChIInChI=1S/C49H50O5S/c1-2-37-26-28-38(29-27-37)30-43-24-15-25-44(31-43)49(50)48(54-35-42-22-13-6-14-23-42)47(53-34-41-20-11-5-12-21-41)46(52-33-40-18-9-4-10-19-40)45(55-49)36-51-32-39-16-7-3-8-17-39/h3-29,31,45-48,50H,2,30,32-36H2,1H3/t45-,46-,47?,48-,49?/m1/s1
InChIKeyHPEPVHVNKAGZGE-ISOXCELISA-N
XLogP10.07
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.00
LogP ≤ 510.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-[5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 46202242
(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-methyl-5-[(4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 59243507
(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
1-ethyl-4-[[3-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]phenyl]methyl]benzene
CID 67460237
1-ethyl-4-[[3-[(3R,4R,5R,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]phenyl]methyl]benzene
CID 67460238
(3'R,4S,4'S,5'R,6'R)-6-[(4-ethylphenyl)methyl]-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[2,3-dihydrochromene-4,2'-oxane]
CID 86621845
(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-[(3S,4S,5R)-3-fluoro-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]ethanone
CID 118108810
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

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol?
The IUPAC name of (3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol (CID 154551605) is (3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol.
What is the SMILES notation for (3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol?
The canonical SMILES for (3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol is CCc1ccc(Cc2cccc(C3(O)S[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)C(OCc4ccccc4)[C@H]3OCc3ccccc3)c2)cc1.
What is the InChIKey of (3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol?
The InChIKey is HPEPVHVNKAGZGE-ISOXCELISA-N. The full InChI is InChI=1S/C49H50O5S/c1-2-37-26-28-38(29-27-37)30-43-24-15-25-44(31-43)49(50)48(54-35-42-22-13-6-14-23-42)47(53-34-41-20-11-5-12-21-41)46(52-33-40-18-9-4-10-19-40)45(55-49)36-51-32-39-16-7-3-8-17-39/h3-29,31,45-48,50H,2,30,32-36H2,1H3/t45-,46-,47?,48-,49?/m1/s1.
What are the key properties of (3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol?
(3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol has a molecular weight of 751.00 g/mol, XLogP of 10.07, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol is sourced from PubChem (CID 154551605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).