(2R,4R)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-5-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dioxan-2-yl]-4-methyl-3-methylidenepentan-2-ol

C47H68O7SSi — CID 174100148

IUPAC(2R,4R)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-5-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dioxan-2-yl]-4-methyl-3-methylidenepentan-2-ol
SMILESC=C([C@H](C)CC1(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCCCO1)[C@H](O)C[C@@H]1O[C@H](C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C47H68O7SSi/c1-9-35(2)31-44-38(5)42(34-55(49,50)39-21-13-10-14-22-39)45(54-44)32-43(48)37(4)36(3)33-47(51-28-20-29-52-47)27-19-30-53-56(46(6,7)8,40-23-15-11-16-24-40)41-25-17-12-18-26-41/h10-18,21-26,35-36,38,42-45,48H,4,9,19-20,27-34H2,1-3,5-8H3/t35-,36-,38-,42-,43-,44-,45+/m1/s1
InChIKeyBRKPEMREUNVAFM-CZRDHDQPSA-N
MW805.21 g/mol
LogP8.74
Rot. Bonds19

About (2R,4R)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-5-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dioxan-2-yl]-4-methyl-3-methylidenepentan-2-ol

(2R,4R)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-5-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dioxan-2-yl]-4-methyl-3-methylidenepentan-2-ol (PubChem CID 174100148) has the molecular formula C47H68O7SSi and a molecular weight of 805.21 g/mol. Its IUPAC name is (2R,4R)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-5-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dioxan-2-yl]-4-methyl-3-methylidenepentan-2-ol.

Molecular Properties

Compound Name(2R,4R)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-5-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dioxan-2-yl]-4-methyl-3-methylidenepentan-2-ol
PubChem CID174100148
Molecular FormulaC47H68O7SSi
Molecular Weight805.21 g/mol
Exact Mass804.45
IUPAC Name(2R,4R)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-5-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dioxan-2-yl]-4-methyl-3-methylidenepentan-2-ol
SMILESC=C([C@H](C)CC1(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCCCO1)[C@H](O)C[C@@H]1O[C@H](C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C47H68O7SSi/c1-9-35(2)31-44-38(5)42(34-55(49,50)39-21-13-10-14-22-39)45(54-44)32-43(48)37(4)36(3)33-47(51-28-20-29-52-47)27-19-30-53-56(46(6,7)8,40-23-15-11-16-24-40)41-25-17-12-18-26-41/h10-18,21-26,35-36,38,42-45,48H,4,9,19-20,27-34H2,1-3,5-8H3/t35-,36-,38-,42-,43-,44-,45+/m1/s1
InChIKeyBRKPEMREUNVAFM-CZRDHDQPSA-N
XLogP8.74
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.21
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-5-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dioxan-2-yl]-4-methyl-3-methylidenepentan-2-ol?
The IUPAC name of (2R,4R)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-5-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dioxan-2-yl]-4-methyl-3-methylidenepentan-2-ol (CID 174100148) is (2R,4R)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-5-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dioxan-2-yl]-4-methyl-3-methylidenepentan-2-ol.
What is the SMILES notation for (2R,4R)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-5-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dioxan-2-yl]-4-methyl-3-methylidenepentan-2-ol?
The canonical SMILES for (2R,4R)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-5-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dioxan-2-yl]-4-methyl-3-methylidenepentan-2-ol is C=C([C@H](C)CC1(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCCCO1)[C@H](O)C[C@@H]1O[C@H](C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of (2R,4R)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-5-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dioxan-2-yl]-4-methyl-3-methylidenepentan-2-ol?
The InChIKey is BRKPEMREUNVAFM-CZRDHDQPSA-N. The full InChI is InChI=1S/C47H68O7SSi/c1-9-35(2)31-44-38(5)42(34-55(49,50)39-21-13-10-14-22-39)45(54-44)32-43(48)37(4)36(3)33-47(51-28-20-29-52-47)27-19-30-53-56(46(6,7)8,40-23-15-11-16-24-40)41-25-17-12-18-26-41/h10-18,21-26,35-36,38,42-45,48H,4,9,19-20,27-34H2,1-3,5-8H3/t35-,36-,38-,42-,43-,44-,45+/m1/s1.
What are the key properties of (2R,4R)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-5-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dioxan-2-yl]-4-methyl-3-methylidenepentan-2-ol?
(2R,4R)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-5-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dioxan-2-yl]-4-methyl-3-methylidenepentan-2-ol has a molecular weight of 805.21 g/mol, XLogP of 8.74, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-5-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dioxan-2-yl]-4-methyl-3-methylidenepentan-2-ol is sourced from PubChem (CID 174100148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).