[(2R,3S,5R,6S)-6-[3-[(4-ethoxy-3-fluorophenyl)methyl]-4-methylphenyl]-6-methoxy-3,5-bis(phenylmethoxy)-2-(sulfanylmethyl)oxan-2-yl]methanol

C38H43FO6S — CID 144764416

IUPAC[(2R,3S,5R,6S)-6-[3-[(4-ethoxy-3-fluorophenyl)methyl]-4-methylphenyl]-6-methoxy-3,5-bis(phenylmethoxy)-2-(sulfanylmethyl)oxan-2-yl]methanol
SMILESCCOc1ccc(Cc2cc([C@]3(OC)O[C@@](CO)(CS)[C@@H](OCc4ccccc4)C[C@H]3OCc3ccccc3)ccc2C)cc1F
InChIInChI=1S/C38H43FO6S/c1-4-42-34-18-16-30(20-33(34)39)19-31-21-32(17-15-27(31)2)38(41-3)36(44-24-29-13-9-6-10-14-29)22-35(37(25-40,26-46)45-38)43-23-28-11-7-5-8-12-28/h5-18,20-21,35-36,40,46H,4,19,22-26H2,1-3H3/t35-,36+,37-,38-/m0/s1
InChIKeyDKJSEFBNQQETKS-NAQJMGRXSA-N
MW646.82 g/mol
LogP7.17
Rot. Bonds14

About [(2R,3S,5R,6S)-6-[3-[(4-ethoxy-3-fluorophenyl)methyl]-4-methylphenyl]-6-methoxy-3,5-bis(phenylmethoxy)-2-(sulfanylmethyl)oxan-2-yl]methanol

[(2R,3S,5R,6S)-6-[3-[(4-ethoxy-3-fluorophenyl)methyl]-4-methylphenyl]-6-methoxy-3,5-bis(phenylmethoxy)-2-(sulfanylmethyl)oxan-2-yl]methanol (PubChem CID 144764416) has the molecular formula C38H43FO6S and a molecular weight of 646.82 g/mol. Its IUPAC name is [(2R,3S,5R,6S)-6-[3-[(4-ethoxy-3-fluorophenyl)methyl]-4-methylphenyl]-6-methoxy-3,5-bis(phenylmethoxy)-2-(sulfanylmethyl)oxan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3S,5R,6S)-6-[3-[(4-ethoxy-3-fluorophenyl)methyl]-4-methylphenyl]-6-methoxy-3,5-bis(phenylmethoxy)-2-(sulfanylmethyl)oxan-2-yl]methanol
PubChem CID144764416
Molecular FormulaC38H43FO6S
Molecular Weight646.82 g/mol
Exact Mass646.28
IUPAC Name[(2R,3S,5R,6S)-6-[3-[(4-ethoxy-3-fluorophenyl)methyl]-4-methylphenyl]-6-methoxy-3,5-bis(phenylmethoxy)-2-(sulfanylmethyl)oxan-2-yl]methanol
SMILESCCOc1ccc(Cc2cc([C@]3(OC)O[C@@](CO)(CS)[C@@H](OCc4ccccc4)C[C@H]3OCc3ccccc3)ccc2C)cc1F
InChIInChI=1S/C38H43FO6S/c1-4-42-34-18-16-30(20-33(34)39)19-31-21-32(17-15-27(31)2)38(41-3)36(44-24-29-13-9-6-10-14-29)22-35(37(25-40,26-46)45-38)43-23-28-11-7-5-8-12-28/h5-18,20-21,35-36,40,46H,4,19,22-26H2,1-3H3/t35-,36+,37-,38-/m0/s1
InChIKeyDKJSEFBNQQETKS-NAQJMGRXSA-N
XLogP7.17
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.82
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(2R,3S,5R,6S)-6-[3-[(4-ethoxy-3-fluorophenyl)methyl]-4-methylphenyl]-6-methoxy-3,5-bis(phenylmethoxy)-2-(sulfanylmethyl)oxan-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4R,5S)-2-(3-(4-Ethoxybenzyl)-4-methylphenyl)-6-methoxytetrahydro-2H-pyran-3,4,5-triol
CID 44479688
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 45488063
(1S,2S,3S,4R,5S)-5-[3-(4-Ethoxybenzyl)-4-methylphenyl]-1-(hydroxymethyl)-6,8-dioxa-bicyclo[3.2.1]octane-2,3,4-triol
CID 54586611
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 140930589
(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71110790
(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-5-(4-fluorophenyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71110795
(2R,3S,4S,5R,6R)-5-(4-cyclohexyloxyphenoxy)-6-methoxy-2-[(4-phenylphenoxy)methyl]oxane-3,4-diol
CID 46861717
2-[[Bis(4-methoxyphenyl)-phenyl-methoxy]methyl]-6-(4-methoxyphenoxy)tetrahydropyran-3,4,5-triol
CID 380511
(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
Pyren-1-yl hexopyranoside
CID 190459
(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 10875369
1-[[Bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(4-fluoro-3-methylphenyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 22058961

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R,6S)-6-[3-[(4-ethoxy-3-fluorophenyl)methyl]-4-methylphenyl]-6-methoxy-3,5-bis(phenylmethoxy)-2-(sulfanylmethyl)oxan-2-yl]methanol?
The IUPAC name of [(2R,3S,5R,6S)-6-[3-[(4-ethoxy-3-fluorophenyl)methyl]-4-methylphenyl]-6-methoxy-3,5-bis(phenylmethoxy)-2-(sulfanylmethyl)oxan-2-yl]methanol (CID 144764416) is [(2R,3S,5R,6S)-6-[3-[(4-ethoxy-3-fluorophenyl)methyl]-4-methylphenyl]-6-methoxy-3,5-bis(phenylmethoxy)-2-(sulfanylmethyl)oxan-2-yl]methanol.
What is the SMILES notation for [(2R,3S,5R,6S)-6-[3-[(4-ethoxy-3-fluorophenyl)methyl]-4-methylphenyl]-6-methoxy-3,5-bis(phenylmethoxy)-2-(sulfanylmethyl)oxan-2-yl]methanol?
The canonical SMILES for [(2R,3S,5R,6S)-6-[3-[(4-ethoxy-3-fluorophenyl)methyl]-4-methylphenyl]-6-methoxy-3,5-bis(phenylmethoxy)-2-(sulfanylmethyl)oxan-2-yl]methanol is CCOc1ccc(Cc2cc([C@]3(OC)O[C@@](CO)(CS)[C@@H](OCc4ccccc4)C[C@H]3OCc3ccccc3)ccc2C)cc1F.
What is the InChIKey of [(2R,3S,5R,6S)-6-[3-[(4-ethoxy-3-fluorophenyl)methyl]-4-methylphenyl]-6-methoxy-3,5-bis(phenylmethoxy)-2-(sulfanylmethyl)oxan-2-yl]methanol?
The InChIKey is DKJSEFBNQQETKS-NAQJMGRXSA-N. The full InChI is InChI=1S/C38H43FO6S/c1-4-42-34-18-16-30(20-33(34)39)19-31-21-32(17-15-27(31)2)38(41-3)36(44-24-29-13-9-6-10-14-29)22-35(37(25-40,26-46)45-38)43-23-28-11-7-5-8-12-28/h5-18,20-21,35-36,40,46H,4,19,22-26H2,1-3H3/t35-,36+,37-,38-/m0/s1.
What are the key properties of [(2R,3S,5R,6S)-6-[3-[(4-ethoxy-3-fluorophenyl)methyl]-4-methylphenyl]-6-methoxy-3,5-bis(phenylmethoxy)-2-(sulfanylmethyl)oxan-2-yl]methanol?
[(2R,3S,5R,6S)-6-[3-[(4-ethoxy-3-fluorophenyl)methyl]-4-methylphenyl]-6-methoxy-3,5-bis(phenylmethoxy)-2-(sulfanylmethyl)oxan-2-yl]methanol has a molecular weight of 646.82 g/mol, XLogP of 7.17, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R,6S)-6-[3-[(4-ethoxy-3-fluorophenyl)methyl]-4-methylphenyl]-6-methoxy-3,5-bis(phenylmethoxy)-2-(sulfanylmethyl)oxan-2-yl]methanol is sourced from PubChem (CID 144764416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).