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

C33H52O8SSi — CID 10963264

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1[C@H]2C[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]4CO[C@](OC)([C@H](CCS(=O)(=O)c5ccccc5)C1(C)C)[C@]43O2
InChIInChI=1S/C33H52O8SSi/c1-29(2,3)43(9,10)41-26-17-16-22-21-39-33(38-8)25(18-19-42(35,36)23-14-12-11-13-15-23)30(4,5)27(28(34)37-7)24-20-31(26,6)32(22,33)40-24/h11-15,22,24-27H,16-21H2,1-10H3/t22-,24-,25-,26+,27+,31-,32+,33-/m1/s1
InChIKeyXLFIXNVMQAFPIH-MBJIXHDRSA-N
MW636.92 g/mol
LogP6.00
Rot. Bonds8

About 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

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 (PubChem CID 10963264) has the molecular formula C33H52O8SSi and a molecular weight of 636.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID10963264
Molecular FormulaC33H52O8SSi
Molecular Weight636.92 g/mol
Exact Mass636.32
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1[C@H]2C[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]4CO[C@](OC)([C@H](CCS(=O)(=O)c5ccccc5)C1(C)C)[C@]43O2
InChIInChI=1S/C33H52O8SSi/c1-29(2,3)43(9,10)41-26-17-16-22-21-39-33(38-8)25(18-19-42(35,36)23-14-12-11-13-15-23)30(4,5)27(28(34)37-7)24-20-31(26,6)32(22,33)40-24/h11-15,22,24-27H,16-21H2,1-10H3/t22-,24-,25-,26+,27+,31-,32+,33-/m1/s1
InChIKeyXLFIXNVMQAFPIH-MBJIXHDRSA-N
XLogP6.00
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.92
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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
(1S,2R,4S,5R,6S,9R,12R,13S)-15-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-5,17,17-trimethyl-3,11-dioxapentacyclo[11.3.1.12,5.04,9.04,12]octadecan-16-one
CID 10919010
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
(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
(1R,2S,6R,7R,11S,12R,16R,18S)-18-[2-(benzenesulfonyl)ethyl]-7-methoxy-17,17-dimethyl-16-propan-2-yl-3,8,13,15-tetraoxapentacyclo[9.5.3.01,12.02,6.07,11]nonadecane-4,14-dione
CID 11060779
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
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
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
(1R,2S,7R,11S,12R,16R,18S)-18-[2-(benzenesulfonyl)ethyl]-7-methoxy-17,17-dimethyl-16-propan-2-yl-3,8,13,15-tetraoxapentacyclo[9.5.3.01,12.02,6.07,11]nonadecane-4,14-dione
CID 177541873

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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]4CO[C@](OC)([C@H](CCS(=O)(=O)c5ccccc5)C1(C)C)[C@]43O2.
What is the InChIKey of 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?
The InChIKey is XLFIXNVMQAFPIH-MBJIXHDRSA-N. The full InChI is InChI=1S/C33H52O8SSi/c1-29(2,3)43(9,10)41-26-17-16-22-21-39-33(38-8)25(18-19-42(35,36)23-14-12-11-13-15-23)30(4,5)27(28(34)37-7)24-20-31(26,6)32(22,33)40-24/h11-15,22,24-27H,16-21H2,1-10H3/t22-,24-,25-,26+,27+,31-,32+,33-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 636.92 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10963264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).