(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane

C49H49FO5S — CID 46203854

IUPAC(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane
SMILESCCOc1ccc(Cc2cc([C@@H]3S[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)ccc2F)cc1
InChIInChI=1S/C49H49FO5S/c1-2-52-43-26-23-36(24-27-43)29-42-30-41(25-28-44(42)50)49-48(55-34-40-21-13-6-14-22-40)47(54-33-39-19-11-5-12-20-39)46(53-32-38-17-9-4-10-18-38)45(56-49)35-51-31-37-15-7-3-8-16-37/h3-28,30,45-49H,2,29,31-35H2,1H3/t45-,46-,47+,48?,49+/m1/s1
InChIKeyHNPODPBESNJTPT-DTLDIRDLSA-N
MW768.99 g/mol
LogP10.94
Rot. Bonds18

About (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane

(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane (PubChem CID 46203854) has the molecular formula C49H49FO5S and a molecular weight of 768.99 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane
PubChem CID46203854
Molecular FormulaC49H49FO5S
Molecular Weight768.99 g/mol
Exact Mass768.33
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane
SMILESCCOc1ccc(Cc2cc([C@@H]3S[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)ccc2F)cc1
InChIInChI=1S/C49H49FO5S/c1-2-52-43-26-23-36(24-27-43)29-42-30-41(25-28-44(42)50)49-48(55-34-40-21-13-6-14-22-40)47(54-33-39-19-11-5-12-20-39)46(53-32-38-17-9-4-10-18-38)45(56-49)35-51-31-37-15-7-3-8-16-37/h3-28,30,45-49H,2,29,31-35H2,1H3/t45-,46-,47+,48?,49+/m1/s1
InChIKeyHNPODPBESNJTPT-DTLDIRDLSA-N
XLogP10.94
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.99
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane (CID 46203854) is (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane is CCOc1ccc(Cc2cc([C@@H]3S[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)ccc2F)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane?
The InChIKey is HNPODPBESNJTPT-DTLDIRDLSA-N. The full InChI is InChI=1S/C49H49FO5S/c1-2-52-43-26-23-36(24-27-43)29-42-30-41(25-28-44(42)50)49-48(55-34-40-21-13-6-14-22-40)47(54-33-39-19-11-5-12-20-39)46(53-32-38-17-9-4-10-18-38)45(56-49)35-51-31-37-15-7-3-8-16-37/h3-28,30,45-49H,2,29,31-35H2,1H3/t45-,46-,47+,48?,49+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane?
(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane has a molecular weight of 768.99 g/mol, XLogP of 10.94, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane is sourced from PubChem (CID 46203854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).