(2R,5R)-4-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]-5-[(4S,5S)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhexan-3-ol

C37H50O9S — CID 10941408

IUPAC(2R,5R)-4-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]-5-[(4S,5S)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhexan-3-ol
SMILESCOc1ccc(COC[C@@H](C)C(O)C([C@H](C)[C@@H]2OC(C)(C)O[C@H]2[C@@H](C)COCc2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C37H50O9S/c1-25(21-43-23-28-13-17-30(41-6)18-14-28)33(38)36(47(39,40)32-11-9-8-10-12-32)27(3)35-34(45-37(4,5)46-35)26(2)22-44-24-29-15-19-31(42-7)20-16-29/h8-20,25-27,33-36,38H,21-24H2,1-7H3/t25-,26+,27-,33?,34+,35+,36?/m1/s1
InChIKeyFPQBRTYWPGLIEV-FCHLRGJRSA-N
MW670.87 g/mol
LogP6.07
Rot. Bonds17

About (2R,5R)-4-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]-5-[(4S,5S)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhexan-3-ol

(2R,5R)-4-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]-5-[(4S,5S)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhexan-3-ol (PubChem CID 10941408) has the molecular formula C37H50O9S and a molecular weight of 670.87 g/mol. Its IUPAC name is (2R,5R)-4-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]-5-[(4S,5S)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhexan-3-ol.

Molecular Properties

Compound Name(2R,5R)-4-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]-5-[(4S,5S)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhexan-3-ol
PubChem CID10941408
Molecular FormulaC37H50O9S
Molecular Weight670.87 g/mol
Exact Mass670.32
IUPAC Name(2R,5R)-4-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]-5-[(4S,5S)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhexan-3-ol
SMILESCOc1ccc(COC[C@@H](C)C(O)C([C@H](C)[C@@H]2OC(C)(C)O[C@H]2[C@@H](C)COCc2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C37H50O9S/c1-25(21-43-23-28-13-17-30(41-6)18-14-28)33(38)36(47(39,40)32-11-9-8-10-12-32)27(3)35-34(45-37(4,5)46-35)26(2)22-44-24-29-15-19-31(42-7)20-16-29/h8-20,25-27,33-36,38H,21-24H2,1-7H3/t25-,26+,27-,33?,34+,35+,36?/m1/s1
InChIKeyFPQBRTYWPGLIEV-FCHLRGJRSA-N
XLogP6.07
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.87
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R,5R)-4-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]-5-[(4S,5S)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhexan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-4-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]-5-[(4S,5S)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhexan-3-ol?
The IUPAC name of (2R,5R)-4-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]-5-[(4S,5S)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhexan-3-ol (CID 10941408) is (2R,5R)-4-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]-5-[(4S,5S)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhexan-3-ol.
What is the SMILES notation for (2R,5R)-4-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]-5-[(4S,5S)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhexan-3-ol?
The canonical SMILES for (2R,5R)-4-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]-5-[(4S,5S)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhexan-3-ol is COc1ccc(COC[C@@H](C)C(O)C([C@H](C)[C@@H]2OC(C)(C)O[C@H]2[C@@H](C)COCc2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2R,5R)-4-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]-5-[(4S,5S)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhexan-3-ol?
The InChIKey is FPQBRTYWPGLIEV-FCHLRGJRSA-N. The full InChI is InChI=1S/C37H50O9S/c1-25(21-43-23-28-13-17-30(41-6)18-14-28)33(38)36(47(39,40)32-11-9-8-10-12-32)27(3)35-34(45-37(4,5)46-35)26(2)22-44-24-29-15-19-31(42-7)20-16-29/h8-20,25-27,33-36,38H,21-24H2,1-7H3/t25-,26+,27-,33?,34+,35+,36?/m1/s1.
What are the key properties of (2R,5R)-4-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]-5-[(4S,5S)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhexan-3-ol?
(2R,5R)-4-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]-5-[(4S,5S)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhexan-3-ol has a molecular weight of 670.87 g/mol, XLogP of 6.07, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-4-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]-5-[(4S,5S)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhexan-3-ol is sourced from PubChem (CID 10941408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).