ethyl (4R,5S,6R,8S,9S)-9-[(E,2S,3S)-2-(benzenesulfonyl)-6-[(4S,6R,9R,11R)-4-[(2S)-but-3-en-2-yl]-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-3,5-dimethylhex-5-enoyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate

C48H76O13SSi — CID 10418337

IUPACethyl (4R,5S,6R,8S,9S)-9-[(E,2S,3S)-2-(benzenesulfonyl)-6-[(4S,6R,9R,11R)-4-[(2S)-but-3-en-2-yl]-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-3,5-dimethylhex-5-enoyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
SMILESC=C[C@H](C)[C@@H]1C[C@@]2(OC[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2/C=C(\C)C[C@H](C)[C@@H](C(=O)[C@H]2O[C@]3(OC(C)(C)O[C@H]3C(=O)OCC)[C@H](C)C[C@@H]2OC)S(=O)(=O)c2ccccc2)OC(C)(C)O1
InChIInChI=1S/C48H76O13SSi/c1-17-31(4)38-28-47(60-45(10,11)56-38)34(27-35(29-55-47)59-63(15,16)44(7,8)9)25-30(3)24-32(5)41(62(51,52)36-22-20-19-21-23-36)39(49)40-37(53-14)26-33(6)48(57-40)42(43(50)54-18-2)58-46(12,13)61-48/h17,19-23,25,31-35,37-38,40-42H,1,18,24,26-29H2,2-16H3/b30-25+/t31-,32-,33+,34-,35+,37-,38-,40-,41-,42-,47+,48-/m0/s1
InChIKeyWPMFQXDEJRYDFA-QFWYLLMRSA-N
MW921.28 g/mol
LogP8.71
Rot. Bonds15

About ethyl (4R,5S,6R,8S,9S)-9-[(E,2S,3S)-2-(benzenesulfonyl)-6-[(4S,6R,9R,11R)-4-[(2S)-but-3-en-2-yl]-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-3,5-dimethylhex-5-enoyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate

ethyl (4R,5S,6R,8S,9S)-9-[(E,2S,3S)-2-(benzenesulfonyl)-6-[(4S,6R,9R,11R)-4-[(2S)-but-3-en-2-yl]-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-3,5-dimethylhex-5-enoyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate (PubChem CID 10418337) has the molecular formula C48H76O13SSi and a molecular weight of 921.28 g/mol. Its IUPAC name is ethyl (4R,5S,6R,8S,9S)-9-[(E,2S,3S)-2-(benzenesulfonyl)-6-[(4S,6R,9R,11R)-4-[(2S)-but-3-en-2-yl]-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-3,5-dimethylhex-5-enoyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S,6R,8S,9S)-9-[(E,2S,3S)-2-(benzenesulfonyl)-6-[(4S,6R,9R,11R)-4-[(2S)-but-3-en-2-yl]-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-3,5-dimethylhex-5-enoyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
PubChem CID10418337
Molecular FormulaC48H76O13SSi
Molecular Weight921.28 g/mol
Exact Mass920.48
IUPAC Nameethyl (4R,5S,6R,8S,9S)-9-[(E,2S,3S)-2-(benzenesulfonyl)-6-[(4S,6R,9R,11R)-4-[(2S)-but-3-en-2-yl]-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-3,5-dimethylhex-5-enoyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
SMILESC=C[C@H](C)[C@@H]1C[C@@]2(OC[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2/C=C(\C)C[C@H](C)[C@@H](C(=O)[C@H]2O[C@]3(OC(C)(C)O[C@H]3C(=O)OCC)[C@H](C)C[C@@H]2OC)S(=O)(=O)c2ccccc2)OC(C)(C)O1
InChIInChI=1S/C48H76O13SSi/c1-17-31(4)38-28-47(60-45(10,11)56-38)34(27-35(29-55-47)59-63(15,16)44(7,8)9)25-30(3)24-32(5)41(62(51,52)36-22-20-19-21-23-36)39(49)40-37(53-14)26-33(6)48(57-40)42(43(50)54-18-2)58-46(12,13)61-48/h17,19-23,25,31-35,37-38,40-42H,1,18,24,26-29H2,2-16H3/b30-25+/t31-,32-,33+,34-,35+,37-,38-,40-,41-,42-,47+,48-/m0/s1
InChIKeyWPMFQXDEJRYDFA-QFWYLLMRSA-N
XLogP8.71
TPSA151.35 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.28
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze ethyl (4R,5S,6R,8S,9S)-9-[(E,2S,3S)-2-(benzenesulfonyl)-6-[(4S,6R,9R,11R)-4-[(2S)-but-3-en-2-yl]-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-3,5-dimethylhex-5-enoyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate with MolForge

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Related Compounds

(2S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-one
CID 11479659
methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate
CID 102088962
methyl 2-[(2R,3S,4S,5R,6R)-6-[(4R,5S)-5-[(2S,3S)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypentyl]-2-oxo-1,3-dioxolan-4-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,5-dimethyloxan-2-yl]acetate
CID 168302248
methyl 2-[(1R,2S,4R,7S,9R,10S,12S,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate
CID 140738637
methyl (2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxane-2-carboxylate
CID 140807477
methyl 2-[(2S,3R,4S,4aS,6R,8aS)-2-[(E,1S)-6-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 140830866
methyl 2-[(2S,3R,4S,4aS,6R,8aS)-2-[(E,1S)-6-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhex-2-enyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 140830871
methyl 2-[(1S,2S,4R,7S,9R,10S,12S,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate
CID 141745180
methyl 2-[(2R,3S,4R)-2-[(E,1S)-6-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 157834105
methyl 2-[(2R,3S,4R)-2-[(E,1S)-6-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhex-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 157834106
methyl 2-[(2R,3S,4R,6R)-2-[(E,1S)-6-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 157834108
methyl 2-[(2R,3S,4R,6R)-2-[(E,1S)-6-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhex-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 157834109

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S,6R,8S,9S)-9-[(E,2S,3S)-2-(benzenesulfonyl)-6-[(4S,6R,9R,11R)-4-[(2S)-but-3-en-2-yl]-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-3,5-dimethylhex-5-enoyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate?
The IUPAC name of ethyl (4R,5S,6R,8S,9S)-9-[(E,2S,3S)-2-(benzenesulfonyl)-6-[(4S,6R,9R,11R)-4-[(2S)-but-3-en-2-yl]-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-3,5-dimethylhex-5-enoyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate (CID 10418337) is ethyl (4R,5S,6R,8S,9S)-9-[(E,2S,3S)-2-(benzenesulfonyl)-6-[(4S,6R,9R,11R)-4-[(2S)-but-3-en-2-yl]-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-3,5-dimethylhex-5-enoyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for ethyl (4R,5S,6R,8S,9S)-9-[(E,2S,3S)-2-(benzenesulfonyl)-6-[(4S,6R,9R,11R)-4-[(2S)-but-3-en-2-yl]-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-3,5-dimethylhex-5-enoyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for ethyl (4R,5S,6R,8S,9S)-9-[(E,2S,3S)-2-(benzenesulfonyl)-6-[(4S,6R,9R,11R)-4-[(2S)-but-3-en-2-yl]-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-3,5-dimethylhex-5-enoyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate is C=C[C@H](C)[C@@H]1C[C@@]2(OC[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2/C=C(\C)C[C@H](C)[C@@H](C(=O)[C@H]2O[C@]3(OC(C)(C)O[C@H]3C(=O)OCC)[C@H](C)C[C@@H]2OC)S(=O)(=O)c2ccccc2)OC(C)(C)O1.
What is the InChIKey of ethyl (4R,5S,6R,8S,9S)-9-[(E,2S,3S)-2-(benzenesulfonyl)-6-[(4S,6R,9R,11R)-4-[(2S)-but-3-en-2-yl]-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-3,5-dimethylhex-5-enoyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate?
The InChIKey is WPMFQXDEJRYDFA-QFWYLLMRSA-N. The full InChI is InChI=1S/C48H76O13SSi/c1-17-31(4)38-28-47(60-45(10,11)56-38)34(27-35(29-55-47)59-63(15,16)44(7,8)9)25-30(3)24-32(5)41(62(51,52)36-22-20-19-21-23-36)39(49)40-37(53-14)26-33(6)48(57-40)42(43(50)54-18-2)58-46(12,13)61-48/h17,19-23,25,31-35,37-38,40-42H,1,18,24,26-29H2,2-16H3/b30-25+/t31-,32-,33+,34-,35+,37-,38-,40-,41-,42-,47+,48-/m0/s1.
What are the key properties of ethyl (4R,5S,6R,8S,9S)-9-[(E,2S,3S)-2-(benzenesulfonyl)-6-[(4S,6R,9R,11R)-4-[(2S)-but-3-en-2-yl]-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-3,5-dimethylhex-5-enoyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate?
ethyl (4R,5S,6R,8S,9S)-9-[(E,2S,3S)-2-(benzenesulfonyl)-6-[(4S,6R,9R,11R)-4-[(2S)-but-3-en-2-yl]-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-3,5-dimethylhex-5-enoyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate has a molecular weight of 921.28 g/mol, XLogP of 8.71, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S,6R,8S,9S)-9-[(E,2S,3S)-2-(benzenesulfonyl)-6-[(4S,6R,9R,11R)-4-[(2S)-but-3-en-2-yl]-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-3,5-dimethylhex-5-enoyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 10418337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).