(2,5-difluorophenyl)-[(2S,3S,4R,5R,6R)-3-hydroxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone

C41H38F2O6S — CID 140692414

IUPAC(2,5-difluorophenyl)-[(2S,3S,4R,5R,6R)-3-hydroxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone
SMILESCc1ccc(S[C@@]2(C(=O)c3cc(F)ccc3F)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O)cc1
InChIInChI=1S/C41H38F2O6S/c1-28-17-20-33(21-18-28)50-41(39(44)34-23-32(42)19-22-35(34)43)40(45)38(48-26-31-15-9-4-10-16-31)37(47-25-30-13-7-3-8-14-30)36(49-41)27-46-24-29-11-5-2-6-12-29/h2-23,36-38,40,45H,24-27H2,1H3/t36-,37-,38+,40+,41-/m1/s1
InChIKeyKJLIEBAXCXRJCM-LRGWFDJASA-N
MW696.81 g/mol
LogP8.09
Rot. Bonds14

About (2,5-difluorophenyl)-[(2S,3S,4R,5R,6R)-3-hydroxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone

(2,5-difluorophenyl)-[(2S,3S,4R,5R,6R)-3-hydroxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone (PubChem CID 140692414) has the molecular formula C41H38F2O6S and a molecular weight of 696.81 g/mol. Its IUPAC name is (2,5-difluorophenyl)-[(2S,3S,4R,5R,6R)-3-hydroxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone.

Molecular Properties

Compound Name(2,5-difluorophenyl)-[(2S,3S,4R,5R,6R)-3-hydroxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone
PubChem CID140692414
Molecular FormulaC41H38F2O6S
Molecular Weight696.81 g/mol
Exact Mass696.24
IUPAC Name(2,5-difluorophenyl)-[(2S,3S,4R,5R,6R)-3-hydroxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone
SMILESCc1ccc(S[C@@]2(C(=O)c3cc(F)ccc3F)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O)cc1
InChIInChI=1S/C41H38F2O6S/c1-28-17-20-33(21-18-28)50-41(39(44)34-23-32(42)19-22-35(34)43)40(45)38(48-26-31-15-9-4-10-16-31)37(47-25-30-13-7-3-8-14-30)36(49-41)27-46-24-29-11-5-2-6-12-29/h2-23,36-38,40,45H,24-27H2,1H3/t36-,37-,38+,40+,41-/m1/s1
InChIKeyKJLIEBAXCXRJCM-LRGWFDJASA-N
XLogP8.09
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.81
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2,5-difluorophenyl)-[(2S,3S,4R,5R,6R)-3-hydroxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone 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

(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 100949256
[(2R,3R,4S,5R,6S)-4-hydroxy-6-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11762932
(6R,7R,8S,9R)-2,2-dimethyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonane-7,9-diol
CID 101011347
[(2R,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzoate
CID 171123801
(2S,3R,4S,5R,6R)-2-[(2S)-2-methoxy-3-methyl-3-(4-methylphenyl)sulfanylbutyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 101211296
1-[(2R,3S,4S,5R)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,6-dioxa-9-thiaspiro[4.5]dec-7-en-8-yl]ethanone
CID 100942077
(3R,4S,5R,6R)-2-chloro-2-methyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 58018263
[(2S,5R)-4,5-dihydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 154474342
methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 126561419
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
methyl (2R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 135042253
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682

Frequently Asked Questions

What is the IUPAC name of (2,5-difluorophenyl)-[(2S,3S,4R,5R,6R)-3-hydroxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone?
The IUPAC name of (2,5-difluorophenyl)-[(2S,3S,4R,5R,6R)-3-hydroxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone (CID 140692414) is (2,5-difluorophenyl)-[(2S,3S,4R,5R,6R)-3-hydroxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone.
What is the SMILES notation for (2,5-difluorophenyl)-[(2S,3S,4R,5R,6R)-3-hydroxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone?
The canonical SMILES for (2,5-difluorophenyl)-[(2S,3S,4R,5R,6R)-3-hydroxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone is Cc1ccc(S[C@@]2(C(=O)c3cc(F)ccc3F)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O)cc1.
What is the InChIKey of (2,5-difluorophenyl)-[(2S,3S,4R,5R,6R)-3-hydroxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone?
The InChIKey is KJLIEBAXCXRJCM-LRGWFDJASA-N. The full InChI is InChI=1S/C41H38F2O6S/c1-28-17-20-33(21-18-28)50-41(39(44)34-23-32(42)19-22-35(34)43)40(45)38(48-26-31-15-9-4-10-16-31)37(47-25-30-13-7-3-8-14-30)36(49-41)27-46-24-29-11-5-2-6-12-29/h2-23,36-38,40,45H,24-27H2,1H3/t36-,37-,38+,40+,41-/m1/s1.
What are the key properties of (2,5-difluorophenyl)-[(2S,3S,4R,5R,6R)-3-hydroxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone?
(2,5-difluorophenyl)-[(2S,3S,4R,5R,6R)-3-hydroxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone has a molecular weight of 696.81 g/mol, XLogP of 8.09, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluorophenyl)-[(2S,3S,4R,5R,6R)-3-hydroxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone is sourced from PubChem (CID 140692414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).