[(1'S,2S,3'S,4'R,8'S,9'S,11'R,12'S)-8'-[tert-butyl(dimethyl)silyl]oxy-1'-hydroxy-11'-[(4-methoxyphenyl)methoxy]-9',15',15'-trimethyl-2',10'-dioxospiro[oxirane-2,5'-tricyclo[10.2.1.04,9]pentadecane]-3'-yl] benzoate

C40H54O9Si — CID 11007016

IUPAC[(1'S,2S,3'S,4'R,8'S,9'S,11'R,12'S)-8'-[tert-butyl(dimethyl)silyl]oxy-1'-hydroxy-11'-[(4-methoxyphenyl)methoxy]-9',15',15'-trimethyl-2',10'-dioxospiro[oxirane-2,5'-tricyclo[10.2.1.04,9]pentadecane]-3'-yl] benzoate
SMILESCOc1ccc(CO[C@H]2C(=O)[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]4(CO4)[C@H]3[C@H](OC(=O)c3ccccc3)C(=O)[C@]3(O)CC[C@H]2C3(C)C)cc1
InChIInChI=1S/C40H54O9Si/c1-36(2,3)50(8,9)49-29-20-21-39(24-47-39)32-31(48-35(43)26-13-11-10-12-14-26)34(42)40(44)22-19-28(37(40,4)5)30(33(41)38(29,32)6)46-23-25-15-17-27(45-7)18-16-25/h10-18,28-32,44H,19-24H2,1-9H3/t28-,29+,30-,31+,32+,38-,39-,40-/m1/s1
InChIKeyQMZRNBCKNQKEJM-ZDSONDGGSA-N
MW706.95 g/mol
LogP6.70
Rot. Bonds8

About [(1'S,2S,3'S,4'R,8'S,9'S,11'R,12'S)-8'-[tert-butyl(dimethyl)silyl]oxy-1'-hydroxy-11'-[(4-methoxyphenyl)methoxy]-9',15',15'-trimethyl-2',10'-dioxospiro[oxirane-2,5'-tricyclo[10.2.1.04,9]pentadecane]-3'-yl] benzoate

[(1'S,2S,3'S,4'R,8'S,9'S,11'R,12'S)-8'-[tert-butyl(dimethyl)silyl]oxy-1'-hydroxy-11'-[(4-methoxyphenyl)methoxy]-9',15',15'-trimethyl-2',10'-dioxospiro[oxirane-2,5'-tricyclo[10.2.1.04,9]pentadecane]-3'-yl] benzoate (PubChem CID 11007016) has the molecular formula C40H54O9Si and a molecular weight of 706.95 g/mol. Its IUPAC name is [(1'S,2S,3'S,4'R,8'S,9'S,11'R,12'S)-8'-[tert-butyl(dimethyl)silyl]oxy-1'-hydroxy-11'-[(4-methoxyphenyl)methoxy]-9',15',15'-trimethyl-2',10'-dioxospiro[oxirane-2,5'-tricyclo[10.2.1.04,9]pentadecane]-3'-yl] benzoate.

Molecular Properties

Compound Name[(1'S,2S,3'S,4'R,8'S,9'S,11'R,12'S)-8'-[tert-butyl(dimethyl)silyl]oxy-1'-hydroxy-11'-[(4-methoxyphenyl)methoxy]-9',15',15'-trimethyl-2',10'-dioxospiro[oxirane-2,5'-tricyclo[10.2.1.04,9]pentadecane]-3'-yl] benzoate
PubChem CID11007016
Molecular FormulaC40H54O9Si
Molecular Weight706.95 g/mol
Exact Mass706.35
IUPAC Name[(1'S,2S,3'S,4'R,8'S,9'S,11'R,12'S)-8'-[tert-butyl(dimethyl)silyl]oxy-1'-hydroxy-11'-[(4-methoxyphenyl)methoxy]-9',15',15'-trimethyl-2',10'-dioxospiro[oxirane-2,5'-tricyclo[10.2.1.04,9]pentadecane]-3'-yl] benzoate
SMILESCOc1ccc(CO[C@H]2C(=O)[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]4(CO4)[C@H]3[C@H](OC(=O)c3ccccc3)C(=O)[C@]3(O)CC[C@H]2C3(C)C)cc1
InChIInChI=1S/C40H54O9Si/c1-36(2,3)50(8,9)49-29-20-21-39(24-47-39)32-31(48-35(43)26-13-11-10-12-14-26)34(42)40(44)22-19-28(37(40,4)5)30(33(41)38(29,32)6)46-23-25-15-17-27(45-7)18-16-25/h10-18,28-32,44H,19-24H2,1-9H3/t28-,29+,30-,31+,32+,38-,39-,40-/m1/s1
InChIKeyQMZRNBCKNQKEJM-ZDSONDGGSA-N
XLogP6.70
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.95
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1'S,2S,3'S,4'R,8'S,9'S,11'R,12'S)-8'-[tert-butyl(dimethyl)silyl]oxy-1'-hydroxy-11'-[(4-methoxyphenyl)methoxy]-9',15',15'-trimethyl-2',10'-dioxospiro[oxirane-2,5'-tricyclo[10.2.1.04,9]pentadecane]-3'-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,3R,4S,7R,9S,10S,12R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-12-[(4-methoxyphenyl)methoxy]-10,17,17-trimethyl-11,16-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 10996183
[(1S,2S,4S,5S,7S,8S,10R,11S)-7-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-10-[(4-methoxyphenyl)methoxy]-8,15,15-trimethyl-5-methylsulfonyloxy-9,14-dioxo-4-(trimethylsilyloxymethyl)-2-tricyclo[9.3.1.03,8]pentadecanyl] benzoate
CID 10930959
(2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2-phenylmethoxycyclooctan-1-one
CID 10602885
[6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]cyclohex-3-en-1-yl]methyl benzoate
CID 169262430
[(1S,2R,4R,6R,7S,8S,12R,13S,15S)-13-benzoyloxy-15-hydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-14-oxo-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-8-yl] benzoate
CID 11072473
[(1R,2S,3R,5R,6R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-7-oxo-2,6-bis(phenylmethoxy)cyclooctyl] acetate
CID 11285500
(1S,3R,4S)-3-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-1-[(Z)-2-phenylsulfanylethenyl]bicyclo[2.2.1]heptan-2-one
CID 10525533
3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one
CID 85404241
(1S,2R,4S,5S,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5-[(4S)-4-[(1S,2R)-2-hydroxy-1-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one
CID 125034060
[(1S,3R,6S,7R,8S)-7-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxymethoxy]-5,5,11,11-tetramethyl-2-oxo-6-(phenylmethoxymethoxy)-3-bicyclo[6.2.1]undecanyl] benzoate
CID 10604800
(4-methoxyphenyl)methyl (1R,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodo-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 11670979
[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclopenten-1-yl]methyl benzoate
CID 102274261

Frequently Asked Questions

What is the IUPAC name of [(1'S,2S,3'S,4'R,8'S,9'S,11'R,12'S)-8'-[tert-butyl(dimethyl)silyl]oxy-1'-hydroxy-11'-[(4-methoxyphenyl)methoxy]-9',15',15'-trimethyl-2',10'-dioxospiro[oxirane-2,5'-tricyclo[10.2.1.04,9]pentadecane]-3'-yl] benzoate?
The IUPAC name of [(1'S,2S,3'S,4'R,8'S,9'S,11'R,12'S)-8'-[tert-butyl(dimethyl)silyl]oxy-1'-hydroxy-11'-[(4-methoxyphenyl)methoxy]-9',15',15'-trimethyl-2',10'-dioxospiro[oxirane-2,5'-tricyclo[10.2.1.04,9]pentadecane]-3'-yl] benzoate (CID 11007016) is [(1'S,2S,3'S,4'R,8'S,9'S,11'R,12'S)-8'-[tert-butyl(dimethyl)silyl]oxy-1'-hydroxy-11'-[(4-methoxyphenyl)methoxy]-9',15',15'-trimethyl-2',10'-dioxospiro[oxirane-2,5'-tricyclo[10.2.1.04,9]pentadecane]-3'-yl] benzoate.
What is the SMILES notation for [(1'S,2S,3'S,4'R,8'S,9'S,11'R,12'S)-8'-[tert-butyl(dimethyl)silyl]oxy-1'-hydroxy-11'-[(4-methoxyphenyl)methoxy]-9',15',15'-trimethyl-2',10'-dioxospiro[oxirane-2,5'-tricyclo[10.2.1.04,9]pentadecane]-3'-yl] benzoate?
The canonical SMILES for [(1'S,2S,3'S,4'R,8'S,9'S,11'R,12'S)-8'-[tert-butyl(dimethyl)silyl]oxy-1'-hydroxy-11'-[(4-methoxyphenyl)methoxy]-9',15',15'-trimethyl-2',10'-dioxospiro[oxirane-2,5'-tricyclo[10.2.1.04,9]pentadecane]-3'-yl] benzoate is COc1ccc(CO[C@H]2C(=O)[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]4(CO4)[C@H]3[C@H](OC(=O)c3ccccc3)C(=O)[C@]3(O)CC[C@H]2C3(C)C)cc1.
What is the InChIKey of [(1'S,2S,3'S,4'R,8'S,9'S,11'R,12'S)-8'-[tert-butyl(dimethyl)silyl]oxy-1'-hydroxy-11'-[(4-methoxyphenyl)methoxy]-9',15',15'-trimethyl-2',10'-dioxospiro[oxirane-2,5'-tricyclo[10.2.1.04,9]pentadecane]-3'-yl] benzoate?
The InChIKey is QMZRNBCKNQKEJM-ZDSONDGGSA-N. The full InChI is InChI=1S/C40H54O9Si/c1-36(2,3)50(8,9)49-29-20-21-39(24-47-39)32-31(48-35(43)26-13-11-10-12-14-26)34(42)40(44)22-19-28(37(40,4)5)30(33(41)38(29,32)6)46-23-25-15-17-27(45-7)18-16-25/h10-18,28-32,44H,19-24H2,1-9H3/t28-,29+,30-,31+,32+,38-,39-,40-/m1/s1.
What are the key properties of [(1'S,2S,3'S,4'R,8'S,9'S,11'R,12'S)-8'-[tert-butyl(dimethyl)silyl]oxy-1'-hydroxy-11'-[(4-methoxyphenyl)methoxy]-9',15',15'-trimethyl-2',10'-dioxospiro[oxirane-2,5'-tricyclo[10.2.1.04,9]pentadecane]-3'-yl] benzoate?
[(1'S,2S,3'S,4'R,8'S,9'S,11'R,12'S)-8'-[tert-butyl(dimethyl)silyl]oxy-1'-hydroxy-11'-[(4-methoxyphenyl)methoxy]-9',15',15'-trimethyl-2',10'-dioxospiro[oxirane-2,5'-tricyclo[10.2.1.04,9]pentadecane]-3'-yl] benzoate has a molecular weight of 706.95 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,2S,3'S,4'R,8'S,9'S,11'R,12'S)-8'-[tert-butyl(dimethyl)silyl]oxy-1'-hydroxy-11'-[(4-methoxyphenyl)methoxy]-9',15',15'-trimethyl-2',10'-dioxospiro[oxirane-2,5'-tricyclo[10.2.1.04,9]pentadecane]-3'-yl] benzoate is sourced from PubChem (CID 11007016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).