(1S,2R,6R,7S,12S)-12-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-11,11-dimethyl-2-propan-2-yl-3,5-dioxatricyclo[5.3.3.01,6]tridecane-4,8-dione

C42H54O7SSi — CID 11061594

IUPAC(1S,2R,6R,7S,12S)-12-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-11,11-dimethyl-2-propan-2-yl-3,5-dioxatricyclo[5.3.3.01,6]tridecane-4,8-dione
SMILESCC(C)[C@H]1OC(=O)O[C@H]2[C@@]3(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@@H](CCS(=O)(=O)c4ccccc4)C(C)(C)[C@@]12CCC3=O
InChIInChI=1S/C42H54O7SSi/c1-30(2)36-42-25-23-35(43)41(37(42)49-38(44)48-36,29-31(40(42,6)7)24-28-50(45,46)32-17-11-8-12-18-32)26-27-47-51(39(3,4)5,33-19-13-9-14-20-33)34-21-15-10-16-22-34/h8-22,30-31,36-37H,23-29H2,1-7H3/t31-,36-,37+,41+,42+/m1/s1
InChIKeyMTIMBEDVTBZHKF-GLULVPCVSA-N
MW731.04 g/mol
LogP7.76
Rot. Bonds11

About (1S,2R,6R,7S,12S)-12-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-11,11-dimethyl-2-propan-2-yl-3,5-dioxatricyclo[5.3.3.01,6]tridecane-4,8-dione

(1S,2R,6R,7S,12S)-12-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-11,11-dimethyl-2-propan-2-yl-3,5-dioxatricyclo[5.3.3.01,6]tridecane-4,8-dione (PubChem CID 11061594) has the molecular formula C42H54O7SSi and a molecular weight of 731.04 g/mol. Its IUPAC name is (1S,2R,6R,7S,12S)-12-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-11,11-dimethyl-2-propan-2-yl-3,5-dioxatricyclo[5.3.3.01,6]tridecane-4,8-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S,12S)-12-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-11,11-dimethyl-2-propan-2-yl-3,5-dioxatricyclo[5.3.3.01,6]tridecane-4,8-dione
PubChem CID11061594
Molecular FormulaC42H54O7SSi
Molecular Weight731.04 g/mol
Exact Mass730.34
IUPAC Name(1S,2R,6R,7S,12S)-12-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-11,11-dimethyl-2-propan-2-yl-3,5-dioxatricyclo[5.3.3.01,6]tridecane-4,8-dione
SMILESCC(C)[C@H]1OC(=O)O[C@H]2[C@@]3(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@@H](CCS(=O)(=O)c4ccccc4)C(C)(C)[C@@]12CCC3=O
InChIInChI=1S/C42H54O7SSi/c1-30(2)36-42-25-23-35(43)41(37(42)49-38(44)48-36,29-31(40(42,6)7)24-28-50(45,46)32-17-11-8-12-18-32)26-27-47-51(39(3,4)5,33-19-13-9-14-20-33)34-21-15-10-16-22-34/h8-22,30-31,36-37H,23-29H2,1-7H3/t31-,36-,37+,41+,42+/m1/s1
InChIKeyMTIMBEDVTBZHKF-GLULVPCVSA-N
XLogP7.76
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.04
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,7S,12S)-12-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-11,11-dimethyl-2-propan-2-yl-3,5-dioxatricyclo[5.3.3.01,6]tridecane-4,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,12S)-12-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-11,11-dimethyl-2-propan-2-yl-3,5-dioxatricyclo[5.3.3.01,6]tridecane-4,8-dione?
The IUPAC name of (1S,2R,6R,7S,12S)-12-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-11,11-dimethyl-2-propan-2-yl-3,5-dioxatricyclo[5.3.3.01,6]tridecane-4,8-dione (CID 11061594) is (1S,2R,6R,7S,12S)-12-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-11,11-dimethyl-2-propan-2-yl-3,5-dioxatricyclo[5.3.3.01,6]tridecane-4,8-dione.
What is the SMILES notation for (1S,2R,6R,7S,12S)-12-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-11,11-dimethyl-2-propan-2-yl-3,5-dioxatricyclo[5.3.3.01,6]tridecane-4,8-dione?
The canonical SMILES for (1S,2R,6R,7S,12S)-12-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-11,11-dimethyl-2-propan-2-yl-3,5-dioxatricyclo[5.3.3.01,6]tridecane-4,8-dione is CC(C)[C@H]1OC(=O)O[C@H]2[C@@]3(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@@H](CCS(=O)(=O)c4ccccc4)C(C)(C)[C@@]12CCC3=O.
What is the InChIKey of (1S,2R,6R,7S,12S)-12-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-11,11-dimethyl-2-propan-2-yl-3,5-dioxatricyclo[5.3.3.01,6]tridecane-4,8-dione?
The InChIKey is MTIMBEDVTBZHKF-GLULVPCVSA-N. The full InChI is InChI=1S/C42H54O7SSi/c1-30(2)36-42-25-23-35(43)41(37(42)49-38(44)48-36,29-31(40(42,6)7)24-28-50(45,46)32-17-11-8-12-18-32)26-27-47-51(39(3,4)5,33-19-13-9-14-20-33)34-21-15-10-16-22-34/h8-22,30-31,36-37H,23-29H2,1-7H3/t31-,36-,37+,41+,42+/m1/s1.
What are the key properties of (1S,2R,6R,7S,12S)-12-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-11,11-dimethyl-2-propan-2-yl-3,5-dioxatricyclo[5.3.3.01,6]tridecane-4,8-dione?
(1S,2R,6R,7S,12S)-12-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-11,11-dimethyl-2-propan-2-yl-3,5-dioxatricyclo[5.3.3.01,6]tridecane-4,8-dione has a molecular weight of 731.04 g/mol, XLogP of 7.76, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S,12S)-12-[2-(benzenesulfonyl)ethyl]-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-11,11-dimethyl-2-propan-2-yl-3,5-dioxatricyclo[5.3.3.01,6]tridecane-4,8-dione is sourced from PubChem (CID 11061594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).