(1R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypentyl]-1,3-dioxolan-4-yl]pentan-1-ol

C34H54O7SSi — CID 11767387

IUPAC(1R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypentyl]-1,3-dioxolan-4-yl]pentan-1-ol
SMILESCCCC[C@H](OCc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1[C@H](O)CC(CCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H54O7SSi/c1-9-10-21-30(38-25-26-17-13-11-14-18-26)32-31(40-34(5,6)41-32)29(35)24-28(22-23-39-43(7,8)33(2,3)4)42(36,37)27-19-15-12-16-20-27/h11-20,28-32,35H,9-10,21-25H2,1-8H3/t28?,29-,30+,31-,32-/m1/s1
InChIKeyJHTKBBLLRFETCV-WZTFQWEVSA-N
MW634.95 g/mol
LogP7.29
Rot. Bonds16

About (1R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypentyl]-1,3-dioxolan-4-yl]pentan-1-ol

(1R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypentyl]-1,3-dioxolan-4-yl]pentan-1-ol (PubChem CID 11767387) has the molecular formula C34H54O7SSi and a molecular weight of 634.95 g/mol. Its IUPAC name is (1R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypentyl]-1,3-dioxolan-4-yl]pentan-1-ol.

Molecular Properties

Compound Name(1R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypentyl]-1,3-dioxolan-4-yl]pentan-1-ol
PubChem CID11767387
Molecular FormulaC34H54O7SSi
Molecular Weight634.95 g/mol
Exact Mass634.34
IUPAC Name(1R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypentyl]-1,3-dioxolan-4-yl]pentan-1-ol
SMILESCCCC[C@H](OCc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1[C@H](O)CC(CCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H54O7SSi/c1-9-10-21-30(38-25-26-17-13-11-14-18-26)32-31(40-34(5,6)41-32)29(35)24-28(22-23-39-43(7,8)33(2,3)4)42(36,37)27-19-15-12-16-20-27/h11-20,28-32,35H,9-10,21-25H2,1-8H3/t28?,29-,30+,31-,32-/m1/s1
InChIKeyJHTKBBLLRFETCV-WZTFQWEVSA-N
XLogP7.29
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.95
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1R)-3-(benzenesulfonyl)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-1-ol
CID 44264640
(5S,9S,10S)-8-(benzenesulfonyl)-6,6-difluoro-2,2-dimethyl-9-phenylmethoxy-1,3-dioxaspiro[4.5]dec-7-en-10-ol
CID 11190520
[(2S,4S,5R)-4-(benzenesulfonyl)-5-phenyloxolan-2-yl]methanol
CID 11278576
[(2S,4R,5S)-4-(benzenesulfonyl)-5-phenyloxolan-2-yl]methanol
CID 11381571
4-(1,3-Dioxolan-2-yl)-3-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1-phenylmethoxybutan-2-ol
CID 13662192
(2R,4RS,6E,10R,13RS,14R)-13-Benzyloxy-1,16-bis-(tert-butyldimethylsilyloxy)-2,6,10,14-tetramethyl-6-hexadecen-4-yl phenyl sulfone
CID 23727958
t-Butyldimethylsilyl 3-O-allyloxycarbonyl-4-O-benzyl-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273835
t-Butyldimethylsilyl 4-O-benzyl-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-beta-D-glucopyranoside
CID 45273843
t-Butyldimethylsilyl 4,6-O-benzylidene-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273858
t-Butyldimethylsilyl 3-O-acetyl-4-O-benzyl-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273869
2-(Hydroxymethyl)-6-methoxy-3-(4-methylphenyl)sulfonyl-5-phenylmethoxyoxan-4-ol
CID 75046634
(2R,3R,4R,5R)-4-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolan-3-ol
CID 134844360

Frequently Asked Questions

What is the IUPAC name of (1R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypentyl]-1,3-dioxolan-4-yl]pentan-1-ol?
The IUPAC name of (1R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypentyl]-1,3-dioxolan-4-yl]pentan-1-ol (CID 11767387) is (1R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypentyl]-1,3-dioxolan-4-yl]pentan-1-ol.
What is the SMILES notation for (1R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypentyl]-1,3-dioxolan-4-yl]pentan-1-ol?
The canonical SMILES for (1R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypentyl]-1,3-dioxolan-4-yl]pentan-1-ol is CCCC[C@H](OCc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1[C@H](O)CC(CCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (1R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypentyl]-1,3-dioxolan-4-yl]pentan-1-ol?
The InChIKey is JHTKBBLLRFETCV-WZTFQWEVSA-N. The full InChI is InChI=1S/C34H54O7SSi/c1-9-10-21-30(38-25-26-17-13-11-14-18-26)32-31(40-34(5,6)41-32)29(35)24-28(22-23-39-43(7,8)33(2,3)4)42(36,37)27-19-15-12-16-20-27/h11-20,28-32,35H,9-10,21-25H2,1-8H3/t28?,29-,30+,31-,32-/m1/s1.
What are the key properties of (1R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypentyl]-1,3-dioxolan-4-yl]pentan-1-ol?
(1R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypentyl]-1,3-dioxolan-4-yl]pentan-1-ol has a molecular weight of 634.95 g/mol, XLogP of 7.29, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypentyl]-1,3-dioxolan-4-yl]pentan-1-ol is sourced from PubChem (CID 11767387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).