[(1S,2S,4S,5S,6R,8S,9S,11R,12S)-1-benzoyloxy-6-hydroxy-5-(hydroxymethyl)-11-(methoxymethoxy)-9,15,15-trimethyl-10-oxo-8-(phenylmethoxymethoxy)-5-(2-trimethylsilylethoxymethoxy)-2-tricyclo[10.2.1.04,9]pentadecanyl] benzoate

C49H66O13Si — CID 100942912

IUPAC[(1S,2S,4S,5S,6R,8S,9S,11R,12S)-1-benzoyloxy-6-hydroxy-5-(hydroxymethyl)-11-(methoxymethoxy)-9,15,15-trimethyl-10-oxo-8-(phenylmethoxymethoxy)-5-(2-trimethylsilylethoxymethoxy)-2-tricyclo[10.2.1.04,9]pentadecanyl] benzoate
SMILESCOCO[C@H]1C(=O)[C@]2(C)[C@@H](OCOCc3ccccc3)C[C@@H](O)[C@](CO)(OCOCC[Si](C)(C)C)[C@H]2C[C@H](OC(=O)c2ccccc2)[C@]2(OC(=O)c3ccccc3)CC[C@H]1C2(C)C
InChIInChI=1S/C49H66O13Si/c1-46(2)37-23-24-49(46,62-45(54)36-21-15-10-16-22-36)41(61-44(53)35-19-13-9-14-20-35)27-38-47(3,43(52)42(37)59-31-55-4)40(58-32-57-29-34-17-11-8-12-18-34)28-39(51)48(38,30-50)60-33-56-25-26-63(5,6)7/h8-22,37-42,50-51H,23-33H2,1-7H3/t37-,38+,39-,40+,41+,42-,47+,48-,49-/m1/s1
InChIKeyZURSAFYIHHOZRI-UMWAXIFZSA-N
MW891.14 g/mol
LogP7.21
Rot. Bonds19

About [(1S,2S,4S,5S,6R,8S,9S,11R,12S)-1-benzoyloxy-6-hydroxy-5-(hydroxymethyl)-11-(methoxymethoxy)-9,15,15-trimethyl-10-oxo-8-(phenylmethoxymethoxy)-5-(2-trimethylsilylethoxymethoxy)-2-tricyclo[10.2.1.04,9]pentadecanyl] benzoate

[(1S,2S,4S,5S,6R,8S,9S,11R,12S)-1-benzoyloxy-6-hydroxy-5-(hydroxymethyl)-11-(methoxymethoxy)-9,15,15-trimethyl-10-oxo-8-(phenylmethoxymethoxy)-5-(2-trimethylsilylethoxymethoxy)-2-tricyclo[10.2.1.04,9]pentadecanyl] benzoate (PubChem CID 100942912) has the molecular formula C49H66O13Si and a molecular weight of 891.14 g/mol. Its IUPAC name is [(1S,2S,4S,5S,6R,8S,9S,11R,12S)-1-benzoyloxy-6-hydroxy-5-(hydroxymethyl)-11-(methoxymethoxy)-9,15,15-trimethyl-10-oxo-8-(phenylmethoxymethoxy)-5-(2-trimethylsilylethoxymethoxy)-2-tricyclo[10.2.1.04,9]pentadecanyl] benzoate.

Molecular Properties

Compound Name[(1S,2S,4S,5S,6R,8S,9S,11R,12S)-1-benzoyloxy-6-hydroxy-5-(hydroxymethyl)-11-(methoxymethoxy)-9,15,15-trimethyl-10-oxo-8-(phenylmethoxymethoxy)-5-(2-trimethylsilylethoxymethoxy)-2-tricyclo[10.2.1.04,9]pentadecanyl] benzoate
PubChem CID100942912
Molecular FormulaC49H66O13Si
Molecular Weight891.14 g/mol
Exact Mass890.43
IUPAC Name[(1S,2S,4S,5S,6R,8S,9S,11R,12S)-1-benzoyloxy-6-hydroxy-5-(hydroxymethyl)-11-(methoxymethoxy)-9,15,15-trimethyl-10-oxo-8-(phenylmethoxymethoxy)-5-(2-trimethylsilylethoxymethoxy)-2-tricyclo[10.2.1.04,9]pentadecanyl] benzoate
SMILESCOCO[C@H]1C(=O)[C@]2(C)[C@@H](OCOCc3ccccc3)C[C@@H](O)[C@](CO)(OCOCC[Si](C)(C)C)[C@H]2C[C@H](OC(=O)c2ccccc2)[C@]2(OC(=O)c3ccccc3)CC[C@H]1C2(C)C
InChIInChI=1S/C49H66O13Si/c1-46(2)37-23-24-49(46,62-45(54)36-21-15-10-16-22-36)41(61-44(53)35-19-13-9-14-20-35)27-38-47(3,43(52)42(37)59-31-55-4)40(58-32-57-29-34-17-11-8-12-18-34)28-39(51)48(38,30-50)60-33-56-25-26-63(5,6)7/h8-22,37-42,50-51H,23-33H2,1-7H3/t37-,38+,39-,40+,41+,42-,47+,48-,49-/m1/s1
InChIKeyZURSAFYIHHOZRI-UMWAXIFZSA-N
XLogP7.21
TPSA165.51 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.14
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze [(1S,2S,4S,5S,6R,8S,9S,11R,12S)-1-benzoyloxy-6-hydroxy-5-(hydroxymethyl)-11-(methoxymethoxy)-9,15,15-trimethyl-10-oxo-8-(phenylmethoxymethoxy)-5-(2-trimethylsilylethoxymethoxy)-2-tricyclo[10.2.1.04,9]pentadecanyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5S,6R,8S,9S,11R,12S)-1-benzoyloxy-6-hydroxy-5-(hydroxymethyl)-11-(methoxymethoxy)-9,15,15-trimethyl-10-oxo-8-(phenylmethoxymethoxy)-5-(2-trimethylsilylethoxymethoxy)-2-tricyclo[10.2.1.04,9]pentadecanyl] benzoate?
The IUPAC name of [(1S,2S,4S,5S,6R,8S,9S,11R,12S)-1-benzoyloxy-6-hydroxy-5-(hydroxymethyl)-11-(methoxymethoxy)-9,15,15-trimethyl-10-oxo-8-(phenylmethoxymethoxy)-5-(2-trimethylsilylethoxymethoxy)-2-tricyclo[10.2.1.04,9]pentadecanyl] benzoate (CID 100942912) is [(1S,2S,4S,5S,6R,8S,9S,11R,12S)-1-benzoyloxy-6-hydroxy-5-(hydroxymethyl)-11-(methoxymethoxy)-9,15,15-trimethyl-10-oxo-8-(phenylmethoxymethoxy)-5-(2-trimethylsilylethoxymethoxy)-2-tricyclo[10.2.1.04,9]pentadecanyl] benzoate.
What is the SMILES notation for [(1S,2S,4S,5S,6R,8S,9S,11R,12S)-1-benzoyloxy-6-hydroxy-5-(hydroxymethyl)-11-(methoxymethoxy)-9,15,15-trimethyl-10-oxo-8-(phenylmethoxymethoxy)-5-(2-trimethylsilylethoxymethoxy)-2-tricyclo[10.2.1.04,9]pentadecanyl] benzoate?
The canonical SMILES for [(1S,2S,4S,5S,6R,8S,9S,11R,12S)-1-benzoyloxy-6-hydroxy-5-(hydroxymethyl)-11-(methoxymethoxy)-9,15,15-trimethyl-10-oxo-8-(phenylmethoxymethoxy)-5-(2-trimethylsilylethoxymethoxy)-2-tricyclo[10.2.1.04,9]pentadecanyl] benzoate is COCO[C@H]1C(=O)[C@]2(C)[C@@H](OCOCc3ccccc3)C[C@@H](O)[C@](CO)(OCOCC[Si](C)(C)C)[C@H]2C[C@H](OC(=O)c2ccccc2)[C@]2(OC(=O)c3ccccc3)CC[C@H]1C2(C)C.
What is the InChIKey of [(1S,2S,4S,5S,6R,8S,9S,11R,12S)-1-benzoyloxy-6-hydroxy-5-(hydroxymethyl)-11-(methoxymethoxy)-9,15,15-trimethyl-10-oxo-8-(phenylmethoxymethoxy)-5-(2-trimethylsilylethoxymethoxy)-2-tricyclo[10.2.1.04,9]pentadecanyl] benzoate?
The InChIKey is ZURSAFYIHHOZRI-UMWAXIFZSA-N. The full InChI is InChI=1S/C49H66O13Si/c1-46(2)37-23-24-49(46,62-45(54)36-21-15-10-16-22-36)41(61-44(53)35-19-13-9-14-20-35)27-38-47(3,43(52)42(37)59-31-55-4)40(58-32-57-29-34-17-11-8-12-18-34)28-39(51)48(38,30-50)60-33-56-25-26-63(5,6)7/h8-22,37-42,50-51H,23-33H2,1-7H3/t37-,38+,39-,40+,41+,42-,47+,48-,49-/m1/s1.
What are the key properties of [(1S,2S,4S,5S,6R,8S,9S,11R,12S)-1-benzoyloxy-6-hydroxy-5-(hydroxymethyl)-11-(methoxymethoxy)-9,15,15-trimethyl-10-oxo-8-(phenylmethoxymethoxy)-5-(2-trimethylsilylethoxymethoxy)-2-tricyclo[10.2.1.04,9]pentadecanyl] benzoate?
[(1S,2S,4S,5S,6R,8S,9S,11R,12S)-1-benzoyloxy-6-hydroxy-5-(hydroxymethyl)-11-(methoxymethoxy)-9,15,15-trimethyl-10-oxo-8-(phenylmethoxymethoxy)-5-(2-trimethylsilylethoxymethoxy)-2-tricyclo[10.2.1.04,9]pentadecanyl] benzoate has a molecular weight of 891.14 g/mol, XLogP of 7.21, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5S,6R,8S,9S,11R,12S)-1-benzoyloxy-6-hydroxy-5-(hydroxymethyl)-11-(methoxymethoxy)-9,15,15-trimethyl-10-oxo-8-(phenylmethoxymethoxy)-5-(2-trimethylsilylethoxymethoxy)-2-tricyclo[10.2.1.04,9]pentadecanyl] benzoate is sourced from PubChem (CID 100942912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).