ethyl (4R,5S,6R,8S,9S)-9-[(E,3S)-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

C42H72O11Si — CID 10462950

IUPACethyl (4R,5S,6R,8S,9S)-9-[(E,3S)-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)CC(=O)[C@H]2O[C@]3(OC(C)(C)O[C@H]3C(=O)OCC)[C@H](C)C[C@@H]2OC)OC(C)(C)O1
InChIInChI=1S/C42H72O11Si/c1-17-28(5)34-24-41(52-39(10,11)48-34)30(23-31(25-47-41)51-54(15,16)38(7,8)9)20-26(3)19-27(4)21-32(43)35-33(45-14)22-29(6)42(49-35)36(37(44)46-18-2)50-40(12,13)53-42/h17,20,27-31,33-36H,1,18-19,21-25H2,2-16H3/b26-20+/t27-,28-,29+,30-,31+,33-,34-,35+,36-,41+,42-/m0/s1
InChIKeyGVKDRCCMPXWHBD-BYUDPMLGSA-N
MW781.11 g/mol
LogP8.26
Rot. Bonds13

About ethyl (4R,5S,6R,8S,9S)-9-[(E,3S)-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,3S)-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 10462950) has the molecular formula C42H72O11Si and a molecular weight of 781.11 g/mol. Its IUPAC name is ethyl (4R,5S,6R,8S,9S)-9-[(E,3S)-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,3S)-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 CID10462950
Molecular FormulaC42H72O11Si
Molecular Weight781.11 g/mol
Exact Mass780.48
IUPAC Nameethyl (4R,5S,6R,8S,9S)-9-[(E,3S)-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)CC(=O)[C@H]2O[C@]3(OC(C)(C)O[C@H]3C(=O)OCC)[C@H](C)C[C@@H]2OC)OC(C)(C)O1
InChIInChI=1S/C42H72O11Si/c1-17-28(5)34-24-41(52-39(10,11)48-34)30(23-31(25-47-41)51-54(15,16)38(7,8)9)20-26(3)19-27(4)21-32(43)35-33(45-14)22-29(6)42(49-35)36(37(44)46-18-2)50-40(12,13)53-42/h17,20,27-31,33-36H,1,18-19,21-25H2,2-16H3/b26-20+/t27-,28-,29+,30-,31+,33-,34-,35+,36-,41+,42-/m0/s1
InChIKeyGVKDRCCMPXWHBD-BYUDPMLGSA-N
XLogP8.26
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.11
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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,3S)-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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Launch Full Analysis

Related Compounds

prop-2-enyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-4,4-dimethoxy-6-[(E)-3-[(2S,3S,4E,5S,6R)-2-methoxy-3,5-bis(triethylsilyloxy)-4-(2-triethylsilyloxyethylidene)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]-3-methylbut-1-enyl]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate
CID 11400673
methyl (2R,3S)-4-[(2R,8S,10S,11S)-4-[(Z,2S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dimethyl-4-oxonon-5-enyl]-10-methoxy-2,5,5,11-tetramethyl-1,3,7-trioxaspiro[5.5]undecan-8-yl]-3-methoxy-2-(methoxymethoxy)butanoate
CID 60127715
(Z)-9-[(1R,2S,3R,5S)-2-(tert-Butyldimethylsilanyloxymethyl)-3,5-bis-(tetrahydro-pyran-2-yloxy)cyclopentyl]-3-oxo-2-(tetrahydropyran-2-yloxy)non-7-enoic acid methyl ester
CID 70157489
methyl (Z)-9-[(1R,2S,3R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-2-(oxan-2-yloxy)-3-oxonon-7-enoate
CID 70157491
methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-2-(oxan-2-yloxy)-3-oxonon-7-enoate
CID 70157495
CID 145814976
CID 145814976
methyl 9-[(1R,2S,3R,5S)-2-(1-dimethylsilyloxy-2,2-dimethylpropyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]-2-(oxan-2-yloxy)-3-oxonon-7-enoate
CID 173269973
ethyl (4R,5S,6R,8S,9R)-9-[(E,1S,3S)-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]-1-methoxy-3,5-dimethylhex-5-enyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
CID 9987882
ethyl (4R,5S,6R,8S,9R)-9-[(E,1S,3S)-6-[(4S,6R,9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-[(2R)-1-oxopropan-2-yl]-1,3,7-trioxaspiro[5.5]undecan-11-yl]-1-methoxy-3,5-dimethylhex-5-enyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
CID 9987897
ethyl (4R,5S,6R,8S,9R)-9-[(E,1S,3S)-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]-1-hydroxy-3,5-dimethylhex-5-enyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
CID 10259661
(4R)-4-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-15-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]hexan-3-one
CID 10865501
[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(3R)-4-oxohexan-3-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate
CID 10876094

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S,6R,8S,9S)-9-[(E,3S)-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,3S)-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 10462950) is ethyl (4R,5S,6R,8S,9S)-9-[(E,3S)-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,3S)-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,3S)-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)CC(=O)[C@H]2O[C@]3(OC(C)(C)O[C@H]3C(=O)OCC)[C@H](C)C[C@@H]2OC)OC(C)(C)O1.
What is the InChIKey of ethyl (4R,5S,6R,8S,9S)-9-[(E,3S)-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 GVKDRCCMPXWHBD-BYUDPMLGSA-N. The full InChI is InChI=1S/C42H72O11Si/c1-17-28(5)34-24-41(52-39(10,11)48-34)30(23-31(25-47-41)51-54(15,16)38(7,8)9)20-26(3)19-27(4)21-32(43)35-33(45-14)22-29(6)42(49-35)36(37(44)46-18-2)50-40(12,13)53-42/h17,20,27-31,33-36H,1,18-19,21-25H2,2-16H3/b26-20+/t27-,28-,29+,30-,31+,33-,34-,35+,36-,41+,42-/m0/s1.
What are the key properties of ethyl (4R,5S,6R,8S,9S)-9-[(E,3S)-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,3S)-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 781.11 g/mol, XLogP of 8.26, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S,6R,8S,9S)-9-[(E,3S)-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 10462950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).