methyl (1S,2R,5S,6R,8R,9S,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate

C38H64O8SSi2 — CID 11061615

IUPACmethyl (1S,2R,5S,6R,8R,9S,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(O2)C(=O)[C@H](CCS(=O)(=O)c2ccccc2)C1(C)C
InChIInChI=1S/C38H64O8SSi2/c1-34(2,3)48(11,12)44-25-26-20-21-30(46-49(13,14)35(4,5)6)37(9)24-29-31(33(40)43-10)36(7,8)28(32(39)38(26,37)45-29)22-23-47(41,42)27-18-16-15-17-19-27/h15-19,26,28-31H,20-25H2,1-14H3/t26-,28+,29-,30+,31+,37-,38-/m1/s1
InChIKeyNOROJQZTXSJBCO-CLUPMQJSSA-N
MW737.16 g/mol
LogP8.22
Rot. Bonds10

About methyl (1S,2R,5S,6R,8R,9S,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate

methyl (1S,2R,5S,6R,8R,9S,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate (PubChem CID 11061615) has the molecular formula C38H64O8SSi2 and a molecular weight of 737.16 g/mol. Its IUPAC name is methyl (1S,2R,5S,6R,8R,9S,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5S,6R,8R,9S,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate
PubChem CID11061615
Molecular FormulaC38H64O8SSi2
Molecular Weight737.16 g/mol
Exact Mass736.39
IUPAC Namemethyl (1S,2R,5S,6R,8R,9S,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(O2)C(=O)[C@H](CCS(=O)(=O)c2ccccc2)C1(C)C
InChIInChI=1S/C38H64O8SSi2/c1-34(2,3)48(11,12)44-25-26-20-21-30(46-49(13,14)35(4,5)6)37(9)24-29-31(33(40)43-10)36(7,8)28(32(39)38(26,37)45-29)22-23-47(41,42)27-18-16-15-17-19-27/h15-19,26,28-31H,20-25H2,1-14H3/t26-,28+,29-,30+,31+,37-,38-/m1/s1
InChIKeyNOROJQZTXSJBCO-CLUPMQJSSA-N
XLogP8.22
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.16
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,5S,6R,8R,9S,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,4R,5R,8R,11S,12R,13S)-4-[2-(benzenesulfonyl)ethyl]-11-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,3,12-trimethyl-6,14-dioxatetracyclo[10.2.1.05,13.08,13]pentadecane-2-carboxylate
CID 10886748
(3aR,6S,7aR)-3-(benzenesulfinylmethyl)-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 10906243
(1R,2R,5S,6R,8R,9R,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carbonitrile
CID 10930531
methyl (1R,2R,5S,6R,8R,9S,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate
CID 10952730
methyl (1R,2S,4R,5R,8R,11S,12R,13S)-4-[2-(benzenesulfonyl)ethyl]-11-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,3,12-trimethyl-6,14-dioxatetracyclo[10.2.1.05,13.08,13]pentadecane-2-carboxylate
CID 10963264
(1S,2R,4S,5R,6S,9R,12R,13R)-15-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-5,17,17-trimethyl-3,11-dioxapentacyclo[11.3.1.12,5.04,9.04,12]octadecan-16-one
CID 11028416
methyl (1R,2S,4S,5R,8R,11S,12R,13S)-4-[2-(benzenesulfonyl)ethyl]-11-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3,12-trimethyl-6,14-dioxatetracyclo[10.2.1.05,13.08,13]pentadecane-2-carboxylate
CID 11028540
methyl (1S,2R,5S,6R,8R,9S,11S)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate
CID 11061648
(1S,2R,5S,6R,8R,9R,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carbonitrile
CID 11136258
methyl (1S,2S,4S,5R,8R,11S,12R,13S)-4-[2-(benzenesulfonyl)ethyl]-11-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3,12-trimethyl-6,14-dioxatetracyclo[10.2.1.05,13.08,13]pentadecane-2-carboxylate
CID 23229554
(1S,2R,5S,6R,8S,9R,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carbonitrile
CID 23230251

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5S,6R,8R,9S,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate?
The IUPAC name of methyl (1S,2R,5S,6R,8R,9S,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate (CID 11061615) is methyl (1S,2R,5S,6R,8R,9S,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate.
What is the SMILES notation for methyl (1S,2R,5S,6R,8R,9S,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate?
The canonical SMILES for methyl (1S,2R,5S,6R,8R,9S,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate is COC(=O)[C@@H]1[C@H]2C[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(O2)C(=O)[C@H](CCS(=O)(=O)c2ccccc2)C1(C)C.
What is the InChIKey of methyl (1S,2R,5S,6R,8R,9S,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate?
The InChIKey is NOROJQZTXSJBCO-CLUPMQJSSA-N. The full InChI is InChI=1S/C38H64O8SSi2/c1-34(2,3)48(11,12)44-25-26-20-21-30(46-49(13,14)35(4,5)6)37(9)24-29-31(33(40)43-10)36(7,8)28(32(39)38(26,37)45-29)22-23-47(41,42)27-18-16-15-17-19-27/h15-19,26,28-31H,20-25H2,1-14H3/t26-,28+,29-,30+,31+,37-,38-/m1/s1.
What are the key properties of methyl (1S,2R,5S,6R,8R,9S,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate?
methyl (1S,2R,5S,6R,8R,9S,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate has a molecular weight of 737.16 g/mol, XLogP of 8.22, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5S,6R,8R,9S,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate is sourced from PubChem (CID 11061615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).