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

C42H74O11Si — CID 10259661

IUPACethyl (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
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[C@H](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/C42H74O11Si/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/h17,20,27-36,43H,1,18-19,21-25H2,2-16H3/b26-20+/t27-,28-,29+,30-,31+,32-,33-,34-,35+,36-,41+,42-/m0/s1
InChIKeyWXOCKXQEZONKND-AHKKYLJJSA-N
MW783.13 g/mol
LogP8.05
Rot. Bonds13

About 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

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 (PubChem CID 10259661) has the molecular formula C42H74O11Si and a molecular weight of 783.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID10259661
Molecular FormulaC42H74O11Si
Molecular Weight783.13 g/mol
Exact Mass782.50
IUPAC Nameethyl (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
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[C@H](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/C42H74O11Si/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/h17,20,27-36,43H,1,18-19,21-25H2,2-16H3/b26-20+/t27-,28-,29+,30-,31+,32-,33-,34-,35+,36-,41+,42-/m0/s1
InChIKeyWXOCKXQEZONKND-AHKKYLJJSA-N
XLogP8.05
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.13
LogP ≤ 58.05
H-Bond Donors ≤ 51
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,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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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[C@H](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,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?
The InChIKey is WXOCKXQEZONKND-AHKKYLJJSA-N. The full InChI is InChI=1S/C42H74O11Si/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/h17,20,27-36,43H,1,18-19,21-25H2,2-16H3/b26-20+/t27-,28-,29+,30-,31+,32-,33-,34-,35+,36-,41+,42-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 783.13 g/mol, XLogP of 8.05, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10259661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).