(1R,3R)-5-(benzenesulfonyl)-1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-5-methyloxolan-2-yl]-3-methylpentane-1,3-diol

C42H60O10SSi — CID 56647722

IUPAC(1R,3R)-5-(benzenesulfonyl)-1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-5-methyloxolan-2-yl]-3-methylpentane-1,3-diol
SMILESCOc1ccc(CO[C@@H]([C@@H]2CCO[C@H](c3ccccc3)O2)[C@@]2(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]([C@H](O)C[C@@](C)(O)CCS(=O)(=O)c3ccccc3)O2)cc1
InChIInChI=1S/C42H60O10SSi/c1-40(2,3)54(7,8)52-36-28-42(5,51-37(36)34(43)27-41(4,44)24-26-53(45,46)33-17-13-10-14-18-33)38(49-29-30-19-21-32(47-6)22-20-30)35-23-25-48-39(50-35)31-15-11-9-12-16-31/h9-22,34-39,43-44H,23-29H2,1-8H3/t34-,35+,36+,37-,38+,39+,41+,42-/m1/s1
InChIKeyZAJRYYDIVITIAS-QHJMEILOSA-N
MW785.09 g/mol
LogP7.39
Rot. Bonds16

About (1R,3R)-5-(benzenesulfonyl)-1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-5-methyloxolan-2-yl]-3-methylpentane-1,3-diol

(1R,3R)-5-(benzenesulfonyl)-1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-5-methyloxolan-2-yl]-3-methylpentane-1,3-diol (PubChem CID 56647722) has the molecular formula C42H60O10SSi and a molecular weight of 785.09 g/mol. Its IUPAC name is (1R,3R)-5-(benzenesulfonyl)-1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-5-methyloxolan-2-yl]-3-methylpentane-1,3-diol.

Molecular Properties

Compound Name(1R,3R)-5-(benzenesulfonyl)-1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-5-methyloxolan-2-yl]-3-methylpentane-1,3-diol
PubChem CID56647722
Molecular FormulaC42H60O10SSi
Molecular Weight785.09 g/mol
Exact Mass784.37
IUPAC Name(1R,3R)-5-(benzenesulfonyl)-1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-5-methyloxolan-2-yl]-3-methylpentane-1,3-diol
SMILESCOc1ccc(CO[C@@H]([C@@H]2CCO[C@H](c3ccccc3)O2)[C@@]2(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]([C@H](O)C[C@@](C)(O)CCS(=O)(=O)c3ccccc3)O2)cc1
InChIInChI=1S/C42H60O10SSi/c1-40(2,3)54(7,8)52-36-28-42(5,51-37(36)34(43)27-41(4,44)24-26-53(45,46)33-17-13-10-14-18-33)38(49-29-30-19-21-32(47-6)22-20-30)35-23-25-48-39(50-35)31-15-11-9-12-16-31/h9-22,34-39,43-44H,23-29H2,1-8H3/t34-,35+,36+,37-,38+,39+,41+,42-/m1/s1
InChIKeyZAJRYYDIVITIAS-QHJMEILOSA-N
XLogP7.39
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.09
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,3R)-5-(benzenesulfonyl)-1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-5-methyloxolan-2-yl]-3-methylpentane-1,3-diol with MolForge

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Related Compounds

[(2S,3R)-3-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-3-methyloxiran-2-yl]methanol
CID 56647530
[(2S)-2-[(2R,5S)-5-[(1R)-3-(benzenesulfonyl)-1-[(4-methoxyphenyl)methoxy]propyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-yl]oxy-trimethylsilane
CID 11273440
(1R,3S)-1-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-3-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]propane-1,3-diol
CID 11015987
[(2S,3S,4R,5R,6R)-6-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 99772740
[(2S)-4-(benzenesulfonyl)-2-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]butan-2-yl]oxy-trimethylsilane
CID 11307070
[(2R,4aR,6R,7S,8S,8aR)-6-(benzenesulfinyl)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane
CID 11767246
(2S)-4-(benzenesulfonyl)-N-methoxy-2-[(4-methoxyphenyl)methoxy]-N-methylbutanamide
CID 11486607
tert-butyl-diphenyl-[(2S,4R)-1-[(4S)-2-phenyl-1,3-dioxan-4-yl]-4-phenylmethoxypentan-2-yl]oxysilane
CID 134841074
(2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2-phenylmethoxycyclooctan-1-one
CID 10602885
(3R)-4-[(2S,4S,6R)-6-(benzenesulfonyl)-4-[(4-methoxyphenyl)methoxy]-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoic acid
CID 10875774
(1S)-4-(benzenesulfonyl)-1-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-one
CID 139249860
cis-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]cyclobutane-1,1-dicarbaldehyde
CID 101211129

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-5-(benzenesulfonyl)-1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-5-methyloxolan-2-yl]-3-methylpentane-1,3-diol?
The IUPAC name of (1R,3R)-5-(benzenesulfonyl)-1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-5-methyloxolan-2-yl]-3-methylpentane-1,3-diol (CID 56647722) is (1R,3R)-5-(benzenesulfonyl)-1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-5-methyloxolan-2-yl]-3-methylpentane-1,3-diol.
What is the SMILES notation for (1R,3R)-5-(benzenesulfonyl)-1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-5-methyloxolan-2-yl]-3-methylpentane-1,3-diol?
The canonical SMILES for (1R,3R)-5-(benzenesulfonyl)-1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-5-methyloxolan-2-yl]-3-methylpentane-1,3-diol is COc1ccc(CO[C@@H]([C@@H]2CCO[C@H](c3ccccc3)O2)[C@@]2(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]([C@H](O)C[C@@](C)(O)CCS(=O)(=O)c3ccccc3)O2)cc1.
What is the InChIKey of (1R,3R)-5-(benzenesulfonyl)-1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-5-methyloxolan-2-yl]-3-methylpentane-1,3-diol?
The InChIKey is ZAJRYYDIVITIAS-QHJMEILOSA-N. The full InChI is InChI=1S/C42H60O10SSi/c1-40(2,3)54(7,8)52-36-28-42(5,51-37(36)34(43)27-41(4,44)24-26-53(45,46)33-17-13-10-14-18-33)38(49-29-30-19-21-32(47-6)22-20-30)35-23-25-48-39(50-35)31-15-11-9-12-16-31/h9-22,34-39,43-44H,23-29H2,1-8H3/t34-,35+,36+,37-,38+,39+,41+,42-/m1/s1.
What are the key properties of (1R,3R)-5-(benzenesulfonyl)-1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-5-methyloxolan-2-yl]-3-methylpentane-1,3-diol?
(1R,3R)-5-(benzenesulfonyl)-1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-5-methyloxolan-2-yl]-3-methylpentane-1,3-diol has a molecular weight of 785.09 g/mol, XLogP of 7.39, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-5-(benzenesulfonyl)-1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-5-methyloxolan-2-yl]-3-methylpentane-1,3-diol is sourced from PubChem (CID 56647722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).