methyl (1R,3S,7S,8S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-2,10-dioxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylate

C27H42O5Si — CID 10928859

IUPACmethyl (1R,3S,7S,8S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-2,10-dioxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylate
SMILESCOC(=O)C1=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC(=O)[C@H]3C(C)=CC[C@@H](C(=O)[C@H]12)C3(C)C
InChIInChI=1S/C27H42O5Si/c1-16-11-13-18-23(29)22-17(24(30)31-8)12-14-20(32-33(9,10)25(2,3)4)27(22,7)15-19(28)21(16)26(18,5)6/h11-12,18,20-22H,13-15H2,1-10H3/t18-,20-,21+,22-,27+/m0/s1
InChIKeyAQHWIIRKAYQKQN-CHOXQVDLSA-N
MW474.71 g/mol
LogP5.65
Rot. Bonds3

About methyl (1R,3S,7S,8S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-2,10-dioxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylate

methyl (1R,3S,7S,8S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-2,10-dioxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylate (PubChem CID 10928859) has the molecular formula C27H42O5Si and a molecular weight of 474.71 g/mol. Its IUPAC name is methyl (1R,3S,7S,8S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-2,10-dioxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,7S,8S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-2,10-dioxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylate
PubChem CID10928859
Molecular FormulaC27H42O5Si
Molecular Weight474.71 g/mol
Exact Mass474.28
IUPAC Namemethyl (1R,3S,7S,8S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-2,10-dioxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylate
SMILESCOC(=O)C1=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC(=O)[C@H]3C(C)=CC[C@@H](C(=O)[C@H]12)C3(C)C
InChIInChI=1S/C27H42O5Si/c1-16-11-13-18-23(29)22-17(24(30)31-8)12-14-20(32-33(9,10)25(2,3)4)27(22,7)15-19(28)21(16)26(18,5)6/h11-12,18,20-22H,13-15H2,1-10H3/t18-,20-,21+,22-,27+/m0/s1
InChIKeyAQHWIIRKAYQKQN-CHOXQVDLSA-N
XLogP5.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.71
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,3S,7S,8S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-2,10-dioxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylate with MolForge

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Related Compounds

dimethyl (4S,4aS,8aS)-5,5,8a-trimethyl-4-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarboxylate
CID 178258758
(1R,2R,6S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-4,13(16)-diene-7,14-dione
CID 10972589
(1R,2R,6S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-4,13(16)-diene-7,14-dione
CID 11026648
(1R,3R,7S,8S,10R,11S)-7-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-8,12,15,15-tetramethyl-2-oxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylic acid
CID 11145020
methyl (1S,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nona-2,6-diene-3-carboxylate
CID 60145325
ethyl (4aR,5S,6R,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-1-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate
CID 72375139
dimethyl (1S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate
CID 102085993
dimethyl (1R,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarboxylate
CID 102400202
dimethyl (1R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate
CID 102400203
methyl (1R,5R)-6-methoxy-4,4-dimethyl-9-oxo-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nona-2,6-diene-3-carboxylate
CID 122386854

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,7S,8S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-2,10-dioxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylate?
The IUPAC name of methyl (1R,3S,7S,8S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-2,10-dioxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylate (CID 10928859) is methyl (1R,3S,7S,8S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-2,10-dioxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylate.
What is the SMILES notation for methyl (1R,3S,7S,8S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-2,10-dioxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylate?
The canonical SMILES for methyl (1R,3S,7S,8S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-2,10-dioxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylate is COC(=O)C1=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC(=O)[C@H]3C(C)=CC[C@@H](C(=O)[C@H]12)C3(C)C.
What is the InChIKey of methyl (1R,3S,7S,8S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-2,10-dioxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylate?
The InChIKey is AQHWIIRKAYQKQN-CHOXQVDLSA-N. The full InChI is InChI=1S/C27H42O5Si/c1-16-11-13-18-23(29)22-17(24(30)31-8)12-14-20(32-33(9,10)25(2,3)4)27(22,7)15-19(28)21(16)26(18,5)6/h11-12,18,20-22H,13-15H2,1-10H3/t18-,20-,21+,22-,27+/m0/s1.
What are the key properties of methyl (1R,3S,7S,8S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-2,10-dioxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylate?
methyl (1R,3S,7S,8S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-2,10-dioxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylate has a molecular weight of 474.71 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,7S,8S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-2,10-dioxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylate is sourced from PubChem (CID 10928859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).