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

C51H54O7S — CID 11988951

IUPAC(3R,4S,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
SMILESCCOc1ccc(Cc2cc(C3(O)S[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c(OC)cc2C)cc1
InChIInChI=1S/C51H54O7S/c1-4-55-44-27-25-38(26-28-44)30-43-31-45(46(53-3)29-37(43)2)51(52)50(58-35-42-23-15-8-16-24-42)49(57-34-41-21-13-7-14-22-41)48(56-33-40-19-11-6-12-20-40)47(59-51)36-54-32-39-17-9-5-10-18-39/h5-29,31,47-50,52H,4,30,32-36H2,1-3H3/t47-,48-,49+,50-,51?/m1/s1
InChIKeyBQAXVNAYNSVVRU-PALZRNSMSA-N
MW811.05 g/mol
LogP10.23
Rot. Bonds19

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

(3R,4S,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol (PubChem CID 11988951) has the molecular formula C51H54O7S and a molecular weight of 811.05 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
PubChem CID11988951
Molecular FormulaC51H54O7S
Molecular Weight811.05 g/mol
Exact Mass810.36
IUPAC Name(3R,4S,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
SMILESCCOc1ccc(Cc2cc(C3(O)S[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c(OC)cc2C)cc1
InChIInChI=1S/C51H54O7S/c1-4-55-44-27-25-38(26-28-44)30-43-31-45(46(53-3)29-37(43)2)51(52)50(58-35-42-23-15-8-16-24-42)49(57-34-41-21-13-7-14-22-41)48(56-33-40-19-11-6-12-20-40)47(59-51)36-54-32-39-17-9-5-10-18-39/h5-29,31,47-50,52H,4,30,32-36H2,1-3H3/t47-,48-,49+,50-,51?/m1/s1
InChIKeyBQAXVNAYNSVVRU-PALZRNSMSA-N
XLogP10.23
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.05
LogP ≤ 510.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol?
The IUPAC name of (3R,4S,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol (CID 11988951) is (3R,4S,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol.
What is the SMILES notation for (3R,4S,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol?
The canonical SMILES for (3R,4S,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol is CCOc1ccc(Cc2cc(C3(O)S[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c(OC)cc2C)cc1.
What is the InChIKey of (3R,4S,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol?
The InChIKey is BQAXVNAYNSVVRU-PALZRNSMSA-N. The full InChI is InChI=1S/C51H54O7S/c1-4-55-44-27-25-38(26-28-44)30-43-31-45(46(53-3)29-37(43)2)51(52)50(58-35-42-23-15-8-16-24-42)49(57-34-41-21-13-7-14-22-41)48(56-33-40-19-11-6-12-20-40)47(59-51)36-54-32-39-17-9-5-10-18-39/h5-29,31,47-50,52H,4,30,32-36H2,1-3H3/t47-,48-,49+,50-,51?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol?
(3R,4S,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol has a molecular weight of 811.05 g/mol, XLogP of 10.23, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol is sourced from PubChem (CID 11988951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).