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

C32H50O8SSi — CID 11028540

IUPACmethyl (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
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@@H]([C@]43O2)[C@](O)(CCS(=O)(=O)c2ccccc2)C1(C)C
InChIInChI=1S/C32H50O8SSi/c1-28(2,3)42(8,9)40-24-16-15-21-20-38-27-31(34,17-18-41(35,36)22-13-11-10-12-14-22)29(4,5)25(26(33)37-7)23-19-30(24,6)32(21,27)39-23/h10-14,21,23-25,27,34H,15-20H2,1-9H3/t21-,23-,24+,25+,27-,30-,31-,32-/m1/s1
InChIKeyRFPIGBAFWBJJOD-WTVCXAIMSA-N
MW622.90 g/mol
LogP5.14
Rot. Bonds7

About 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

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 (PubChem CID 11028540) has the molecular formula C32H50O8SSi and a molecular weight of 622.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID11028540
Molecular FormulaC32H50O8SSi
Molecular Weight622.90 g/mol
Exact Mass622.30
IUPAC Namemethyl (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
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@@H]([C@]43O2)[C@](O)(CCS(=O)(=O)c2ccccc2)C1(C)C
InChIInChI=1S/C32H50O8SSi/c1-28(2,3)42(8,9)40-24-16-15-21-20-38-27-31(34,17-18-41(35,36)22-13-11-10-12-14-22)29(4,5)25(26(33)37-7)23-19-30(24,6)32(21,27)39-23/h10-14,21,23-25,27,34H,15-20H2,1-9H3/t21-,23-,24+,25+,27-,30-,31-,32-/m1/s1
InChIKeyRFPIGBAFWBJJOD-WTVCXAIMSA-N
XLogP5.14
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.90
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(2S)-6-(benzenesulfonyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-8,9-dihydroxy-7-methyl-3,10-dioxatricyclo[5.2.1.01,5]decan-4-one
CID 392688
3H-3a,6-Epoxyisobenzofuran-1(4H)-one, 3-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]tetrahydro-4,5-dihydroxy-6-methyl-7-(phenylsulfonyl)-
CID 496548
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
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 (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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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@@H]([C@]43O2)[C@](O)(CCS(=O)(=O)c2ccccc2)C1(C)C.
What is the InChIKey of 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?
The InChIKey is RFPIGBAFWBJJOD-WTVCXAIMSA-N. The full InChI is InChI=1S/C32H50O8SSi/c1-28(2,3)42(8,9)40-24-16-15-21-20-38-27-31(34,17-18-41(35,36)22-13-11-10-12-14-22)29(4,5)25(26(33)37-7)23-19-30(24,6)32(21,27)39-23/h10-14,21,23-25,27,34H,15-20H2,1-9H3/t21-,23-,24+,25+,27-,30-,31-,32-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 622.90 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11028540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).