[(1S,2S,3S,4S,6R,9S)-6-acetyloxy-1-hydroxy-4,8,11,11-tetramethyl-5-oxo-3-[(3R)-5-oxo-3-(phenylmethoxymethoxy)pent-1-en-2-yl]-9-tri(propan-2-yl)silyloxy-2-bicyclo[5.3.1]undec-7-enyl] benzoate

C46H64O10Si — CID 11094012

IUPAC[(1S,2S,3S,4S,6R,9S)-6-acetyloxy-1-hydroxy-4,8,11,11-tetramethyl-5-oxo-3-[(3R)-5-oxo-3-(phenylmethoxymethoxy)pent-1-en-2-yl]-9-tri(propan-2-yl)silyloxy-2-bicyclo[5.3.1]undec-7-enyl] benzoate
SMILESC=C([C@@H]1[C@H](C)C(=O)[C@H](OC(C)=O)C2=C(C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@](O)([C@H]1OC(=O)c1ccccc1)C2(C)C)[C@@H](CC=O)OCOCc1ccccc1
InChIInChI=1S/C46H64O10Si/c1-28(2)57(29(3)4,30(5)6)56-38-25-46(51)43(55-44(50)36-21-17-14-18-22-36)39(31(7)37(23-24-47)53-27-52-26-35-19-15-13-16-20-35)33(9)41(49)42(54-34(10)48)40(32(38)8)45(46,11)12/h13-22,24,28-30,33,37-39,42-43,51H,7,23,25-27H2,1-6,8-12H3/t33-,37+,38-,39+,42+,43-,46+/m0/s1
InChIKeyXJVTZCRYGKACCC-VZWDIOMXSA-N
MW805.09 g/mol
LogP8.72
Rot. Bonds17

About [(1S,2S,3S,4S,6R,9S)-6-acetyloxy-1-hydroxy-4,8,11,11-tetramethyl-5-oxo-3-[(3R)-5-oxo-3-(phenylmethoxymethoxy)pent-1-en-2-yl]-9-tri(propan-2-yl)silyloxy-2-bicyclo[5.3.1]undec-7-enyl] benzoate

[(1S,2S,3S,4S,6R,9S)-6-acetyloxy-1-hydroxy-4,8,11,11-tetramethyl-5-oxo-3-[(3R)-5-oxo-3-(phenylmethoxymethoxy)pent-1-en-2-yl]-9-tri(propan-2-yl)silyloxy-2-bicyclo[5.3.1]undec-7-enyl] benzoate (PubChem CID 11094012) has the molecular formula C46H64O10Si and a molecular weight of 805.09 g/mol. Its IUPAC name is [(1S,2S,3S,4S,6R,9S)-6-acetyloxy-1-hydroxy-4,8,11,11-tetramethyl-5-oxo-3-[(3R)-5-oxo-3-(phenylmethoxymethoxy)pent-1-en-2-yl]-9-tri(propan-2-yl)silyloxy-2-bicyclo[5.3.1]undec-7-enyl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3S,4S,6R,9S)-6-acetyloxy-1-hydroxy-4,8,11,11-tetramethyl-5-oxo-3-[(3R)-5-oxo-3-(phenylmethoxymethoxy)pent-1-en-2-yl]-9-tri(propan-2-yl)silyloxy-2-bicyclo[5.3.1]undec-7-enyl] benzoate
PubChem CID11094012
Molecular FormulaC46H64O10Si
Molecular Weight805.09 g/mol
Exact Mass804.43
IUPAC Name[(1S,2S,3S,4S,6R,9S)-6-acetyloxy-1-hydroxy-4,8,11,11-tetramethyl-5-oxo-3-[(3R)-5-oxo-3-(phenylmethoxymethoxy)pent-1-en-2-yl]-9-tri(propan-2-yl)silyloxy-2-bicyclo[5.3.1]undec-7-enyl] benzoate
SMILESC=C([C@@H]1[C@H](C)C(=O)[C@H](OC(C)=O)C2=C(C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@](O)([C@H]1OC(=O)c1ccccc1)C2(C)C)[C@@H](CC=O)OCOCc1ccccc1
InChIInChI=1S/C46H64O10Si/c1-28(2)57(29(3)4,30(5)6)56-38-25-46(51)43(55-44(50)36-21-17-14-18-22-36)39(31(7)37(23-24-47)53-27-52-26-35-19-15-13-16-20-35)33(9)41(49)42(54-34(10)48)40(32(38)8)45(46,11)12/h13-22,24,28-30,33,37-39,42-43,51H,7,23,25-27H2,1-6,8-12H3/t33-,37+,38-,39+,42+,43-,46+/m0/s1
InChIKeyXJVTZCRYGKACCC-VZWDIOMXSA-N
XLogP8.72
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.09
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2S,3S,4S,6R,9S)-6-acetyloxy-1-hydroxy-4,8,11,11-tetramethyl-5-oxo-3-[(3R)-5-oxo-3-(phenylmethoxymethoxy)pent-1-en-2-yl]-9-tri(propan-2-yl)silyloxy-2-bicyclo[5.3.1]undec-7-enyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4S,6R,9S)-6-acetyloxy-1-hydroxy-4,8,11,11-tetramethyl-5-oxo-3-[(3R)-5-oxo-3-(phenylmethoxymethoxy)pent-1-en-2-yl]-9-tri(propan-2-yl)silyloxy-2-bicyclo[5.3.1]undec-7-enyl] benzoate?
The IUPAC name of [(1S,2S,3S,4S,6R,9S)-6-acetyloxy-1-hydroxy-4,8,11,11-tetramethyl-5-oxo-3-[(3R)-5-oxo-3-(phenylmethoxymethoxy)pent-1-en-2-yl]-9-tri(propan-2-yl)silyloxy-2-bicyclo[5.3.1]undec-7-enyl] benzoate (CID 11094012) is [(1S,2S,3S,4S,6R,9S)-6-acetyloxy-1-hydroxy-4,8,11,11-tetramethyl-5-oxo-3-[(3R)-5-oxo-3-(phenylmethoxymethoxy)pent-1-en-2-yl]-9-tri(propan-2-yl)silyloxy-2-bicyclo[5.3.1]undec-7-enyl] benzoate.
What is the SMILES notation for [(1S,2S,3S,4S,6R,9S)-6-acetyloxy-1-hydroxy-4,8,11,11-tetramethyl-5-oxo-3-[(3R)-5-oxo-3-(phenylmethoxymethoxy)pent-1-en-2-yl]-9-tri(propan-2-yl)silyloxy-2-bicyclo[5.3.1]undec-7-enyl] benzoate?
The canonical SMILES for [(1S,2S,3S,4S,6R,9S)-6-acetyloxy-1-hydroxy-4,8,11,11-tetramethyl-5-oxo-3-[(3R)-5-oxo-3-(phenylmethoxymethoxy)pent-1-en-2-yl]-9-tri(propan-2-yl)silyloxy-2-bicyclo[5.3.1]undec-7-enyl] benzoate is C=C([C@@H]1[C@H](C)C(=O)[C@H](OC(C)=O)C2=C(C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@](O)([C@H]1OC(=O)c1ccccc1)C2(C)C)[C@@H](CC=O)OCOCc1ccccc1.
What is the InChIKey of [(1S,2S,3S,4S,6R,9S)-6-acetyloxy-1-hydroxy-4,8,11,11-tetramethyl-5-oxo-3-[(3R)-5-oxo-3-(phenylmethoxymethoxy)pent-1-en-2-yl]-9-tri(propan-2-yl)silyloxy-2-bicyclo[5.3.1]undec-7-enyl] benzoate?
The InChIKey is XJVTZCRYGKACCC-VZWDIOMXSA-N. The full InChI is InChI=1S/C46H64O10Si/c1-28(2)57(29(3)4,30(5)6)56-38-25-46(51)43(55-44(50)36-21-17-14-18-22-36)39(31(7)37(23-24-47)53-27-52-26-35-19-15-13-16-20-35)33(9)41(49)42(54-34(10)48)40(32(38)8)45(46,11)12/h13-22,24,28-30,33,37-39,42-43,51H,7,23,25-27H2,1-6,8-12H3/t33-,37+,38-,39+,42+,43-,46+/m0/s1.
What are the key properties of [(1S,2S,3S,4S,6R,9S)-6-acetyloxy-1-hydroxy-4,8,11,11-tetramethyl-5-oxo-3-[(3R)-5-oxo-3-(phenylmethoxymethoxy)pent-1-en-2-yl]-9-tri(propan-2-yl)silyloxy-2-bicyclo[5.3.1]undec-7-enyl] benzoate?
[(1S,2S,3S,4S,6R,9S)-6-acetyloxy-1-hydroxy-4,8,11,11-tetramethyl-5-oxo-3-[(3R)-5-oxo-3-(phenylmethoxymethoxy)pent-1-en-2-yl]-9-tri(propan-2-yl)silyloxy-2-bicyclo[5.3.1]undec-7-enyl] benzoate has a molecular weight of 805.09 g/mol, XLogP of 8.72, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4S,6R,9S)-6-acetyloxy-1-hydroxy-4,8,11,11-tetramethyl-5-oxo-3-[(3R)-5-oxo-3-(phenylmethoxymethoxy)pent-1-en-2-yl]-9-tri(propan-2-yl)silyloxy-2-bicyclo[5.3.1]undec-7-enyl] benzoate is sourced from PubChem (CID 11094012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).