[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-yl] acetate

C41H56O7SSi — CID 10101388

IUPAC[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-yl] acetate
SMILESCC(=O)OC(C)(CC[C@H]1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1(C)C)C(CCC1(C)OCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C41H56O7SSi/c1-31(42)48-40(7,37(25-27-41(8)45-28-29-46-41)49(43,44)32-18-12-9-13-19-32)26-24-35-36(39(35,5)6)30-47-50(38(2,3)4,33-20-14-10-15-21-33)34-22-16-11-17-23-34/h9-23,35-37H,24-30H2,1-8H3/t35-,36-,37?,40?/m0/s1
InChIKeyLXWDVSRKMHGZOZ-VSMRKWIISA-N
MW721.05 g/mol
LogP7.32
Rot. Bonds15

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-yl] acetate

[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-yl] acetate (PubChem CID 10101388) has the molecular formula C41H56O7SSi and a molecular weight of 721.05 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-yl] acetate.

Molecular Properties

Compound Name[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-yl] acetate
PubChem CID10101388
Molecular FormulaC41H56O7SSi
Molecular Weight721.05 g/mol
Exact Mass720.35
IUPAC Name[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-yl] acetate
SMILESCC(=O)OC(C)(CC[C@H]1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1(C)C)C(CCC1(C)OCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C41H56O7SSi/c1-31(42)48-40(7,37(25-27-41(8)45-28-29-46-41)49(43,44)32-18-12-9-13-19-32)26-24-35-36(39(35,5)6)30-47-50(38(2,3)4,33-20-14-10-15-21-33)34-22-16-11-17-23-34/h9-23,35-37H,24-30H2,1-8H3/t35-,36-,37?,40?/m0/s1
InChIKeyLXWDVSRKMHGZOZ-VSMRKWIISA-N
XLogP7.32
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.05
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [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-yl] acetate with MolForge

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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
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
cis-tert-butyl (1R,3R)-3-[2-(benzenesulfonyl)-7-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methyloctyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 10580744
2-(benzenesulfonyl)-2-[(1S,2S)-2-[(1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxypentyl]cyclopropyl]-1-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethanol
CID 11061945
[2-(benzenesulfonyl)-2-[(1S,2S)-2-[(1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxypentyl]cyclopropyl]-1-[(4S,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethyl] acetate
CID 102093315

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-yl] acetate?
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-yl] acetate (CID 10101388) 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-yl] acetate.
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-yl] acetate?
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-yl] acetate is CC(=O)OC(C)(CC[C@H]1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1(C)C)C(CCC1(C)OCCO1)S(=O)(=O)c1ccccc1.
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-yl] acetate?
The InChIKey is LXWDVSRKMHGZOZ-VSMRKWIISA-N. The full InChI is InChI=1S/C41H56O7SSi/c1-31(42)48-40(7,37(25-27-41(8)45-28-29-46-41)49(43,44)32-18-12-9-13-19-32)26-24-35-36(39(35,5)6)30-47-50(38(2,3)4,33-20-14-10-15-21-33)34-22-16-11-17-23-34/h9-23,35-37H,24-30H2,1-8H3/t35-,36-,37?,40?/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-yl] acetate?
[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-yl] acetate has a molecular weight of 721.05 g/mol, XLogP of 7.32, 15 rotatable bonds, 0 hydrogen bond donors, and 7 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-yl] acetate is sourced from PubChem (CID 10101388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).