4-(benzenesulfonyl)-1-[(1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexan-3-ol

C39H54O6SSi — CID 10327208

IUPAC4-(benzenesulfonyl)-1-[(1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexan-3-ol
SMILESCC1(CCC(C(C)(O)CC[C@H]2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2(C)C)S(=O)(=O)c2ccccc2)OCCO1
InChIInChI=1S/C39H54O6SSi/c1-36(2,3)47(31-19-13-9-14-20-31,32-21-15-10-16-22-32)45-29-34-33(37(34,4)5)23-25-38(6,40)35(24-26-39(7)43-27-28-44-39)46(41,42)30-17-11-8-12-18-30/h8-22,33-35,40H,23-29H2,1-7H3/t33-,34-,35?,38?/m0/s1
InChIKeyYZWZXZXVXRWXOP-KZMFASKQSA-N
MW679.01 g/mol
LogP6.75
Rot. Bonds14

About 4-(benzenesulfonyl)-1-[(1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexan-3-ol

4-(benzenesulfonyl)-1-[(1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexan-3-ol (PubChem CID 10327208) has the molecular formula C39H54O6SSi and a molecular weight of 679.01 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-1-[(1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexan-3-ol.

Molecular Properties

Compound Name4-(benzenesulfonyl)-1-[(1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexan-3-ol
PubChem CID10327208
Molecular FormulaC39H54O6SSi
Molecular Weight679.01 g/mol
Exact Mass678.34
IUPAC Name4-(benzenesulfonyl)-1-[(1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexan-3-ol
SMILESCC1(CCC(C(C)(O)CC[C@H]2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2(C)C)S(=O)(=O)c2ccccc2)OCCO1
InChIInChI=1S/C39H54O6SSi/c1-36(2,3)47(31-19-13-9-14-20-31,32-21-15-10-16-22-32)45-29-34-33(37(34,4)5)23-25-38(6,40)35(24-26-39(7)43-27-28-44-39)46(41,42)30-17-11-8-12-18-30/h8-22,33-35,40H,23-29H2,1-7H3/t33-,34-,35?,38?/m0/s1
InChIKeyYZWZXZXVXRWXOP-KZMFASKQSA-N
XLogP6.75
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.01
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 10008618
[(4R,5S,6S)-8-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethyloctoxy]-tert-butyl-diphenylsilane
CID 10438503
(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]propane-1,2-diol
CID 132528217
2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-prop-2-enyloxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
CID 134844185
[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]methanol
CID 134844713
(2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-ol
CID 134982162
(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol
CID 139249869
(4S)-4-[(1R,3aS,7aR)-4-[2-[5-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol
CID 54320186
(4S)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(benzenesulfonyl)-1-[1-(2-hexan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol
CID 56996580
(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-(benzenesulfonyl)-6-[1-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol
CID 87934036
(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-(benzenesulfonyl)-6-[1-(2-propyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol
CID 87934045
(4S)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(benzenesulfonyl)-1-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol
CID 87934064

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-1-[(1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexan-3-ol?
The IUPAC name of 4-(benzenesulfonyl)-1-[(1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexan-3-ol (CID 10327208) is 4-(benzenesulfonyl)-1-[(1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexan-3-ol.
What is the SMILES notation for 4-(benzenesulfonyl)-1-[(1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexan-3-ol?
The canonical SMILES for 4-(benzenesulfonyl)-1-[(1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexan-3-ol is CC1(CCC(C(C)(O)CC[C@H]2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2(C)C)S(=O)(=O)c2ccccc2)OCCO1.
What is the InChIKey of 4-(benzenesulfonyl)-1-[(1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexan-3-ol?
The InChIKey is YZWZXZXVXRWXOP-KZMFASKQSA-N. The full InChI is InChI=1S/C39H54O6SSi/c1-36(2,3)47(31-19-13-9-14-20-31,32-21-15-10-16-22-32)45-29-34-33(37(34,4)5)23-25-38(6,40)35(24-26-39(7)43-27-28-44-39)46(41,42)30-17-11-8-12-18-30/h8-22,33-35,40H,23-29H2,1-7H3/t33-,34-,35?,38?/m0/s1.
What are the key properties of 4-(benzenesulfonyl)-1-[(1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexan-3-ol?
4-(benzenesulfonyl)-1-[(1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexan-3-ol has a molecular weight of 679.01 g/mol, XLogP of 6.75, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-1-[(1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexan-3-ol is sourced from PubChem (CID 10327208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).