methyl (2S,5R,6R,7R,10R,12S)-5-ethenyl-5-methyl-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate

C29H48O4Si — CID 102368808

IUPACmethyl (2S,5R,6R,7R,10R,12S)-5-ethenyl-5-methyl-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate
SMILESC=C[C@@]1(C)CC[C@@H]2C3=CC[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](C3)C(=O)C[C@H]2[C@H]1C(=O)OC
InChIInChI=1S/C29H48O4Si/c1-10-29(8)14-13-24-21-11-12-23(33-34(18(2)3,19(4)5)20(6)7)16-22(15-21)26(30)17-25(24)27(29)28(31)32-9/h10-11,18-20,22-25,27H,1,12-17H2,2-9H3/t22-,23+,24-,25-,27+,29+/m1/s1
InChIKeyMRSXBUHRROQJQB-MYQZWLHRSA-N
MW488.79 g/mol
LogP7.25
Rot. Bonds7

About methyl (2S,5R,6R,7R,10R,12S)-5-ethenyl-5-methyl-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate

methyl (2S,5R,6R,7R,10R,12S)-5-ethenyl-5-methyl-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate (PubChem CID 102368808) has the molecular formula C29H48O4Si and a molecular weight of 488.79 g/mol. Its IUPAC name is methyl (2S,5R,6R,7R,10R,12S)-5-ethenyl-5-methyl-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R,6R,7R,10R,12S)-5-ethenyl-5-methyl-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate
PubChem CID102368808
Molecular FormulaC29H48O4Si
Molecular Weight488.79 g/mol
Exact Mass488.33
IUPAC Namemethyl (2S,5R,6R,7R,10R,12S)-5-ethenyl-5-methyl-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate
SMILESC=C[C@@]1(C)CC[C@@H]2C3=CC[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](C3)C(=O)C[C@H]2[C@H]1C(=O)OC
InChIInChI=1S/C29H48O4Si/c1-10-29(8)14-13-24-21-11-12-23(33-34(18(2)3,19(4)5)20(6)7)16-22(15-21)26(30)17-25(24)27(29)28(31)32-9/h10-11,18-20,22-25,27H,1,12-17H2,2-9H3/t22-,23+,24-,25-,27+,29+/m1/s1
InChIKeyMRSXBUHRROQJQB-MYQZWLHRSA-N
XLogP7.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.79
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S,5R,6R,7R,10R,12S)-5-ethenyl-5-methyl-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

cis-methyl (1S,3R)-3-[(3R)-5-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-1,3-dimethyl-2-methylidene-4-oxocyclohexane-1-carboxylate
CID 134833860
ethyl (1R,2S,4aR,6S,8aS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3,6-trimethyl-5-oxo-2,4a,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 11683249
methyl (2S,5R,6R,7R,10R,12S)-5-methyl-5-[(E)-3-methylbut-1-enyl]-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate
CID 102368810

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R,6R,7R,10R,12S)-5-ethenyl-5-methyl-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate?
The IUPAC name of methyl (2S,5R,6R,7R,10R,12S)-5-ethenyl-5-methyl-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate (CID 102368808) is methyl (2S,5R,6R,7R,10R,12S)-5-ethenyl-5-methyl-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate.
What is the SMILES notation for methyl (2S,5R,6R,7R,10R,12S)-5-ethenyl-5-methyl-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate?
The canonical SMILES for methyl (2S,5R,6R,7R,10R,12S)-5-ethenyl-5-methyl-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate is C=C[C@@]1(C)CC[C@@H]2C3=CC[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](C3)C(=O)C[C@H]2[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,5R,6R,7R,10R,12S)-5-ethenyl-5-methyl-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate?
The InChIKey is MRSXBUHRROQJQB-MYQZWLHRSA-N. The full InChI is InChI=1S/C29H48O4Si/c1-10-29(8)14-13-24-21-11-12-23(33-34(18(2)3,19(4)5)20(6)7)16-22(15-21)26(30)17-25(24)27(29)28(31)32-9/h10-11,18-20,22-25,27H,1,12-17H2,2-9H3/t22-,23+,24-,25-,27+,29+/m1/s1.
What are the key properties of methyl (2S,5R,6R,7R,10R,12S)-5-ethenyl-5-methyl-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate?
methyl (2S,5R,6R,7R,10R,12S)-5-ethenyl-5-methyl-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate has a molecular weight of 488.79 g/mol, XLogP of 7.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R,6R,7R,10R,12S)-5-ethenyl-5-methyl-9-oxo-12-tri(propan-2-yl)silyloxytricyclo[8.4.1.02,7]pentadec-1(14)-ene-6-carboxylate is sourced from PubChem (CID 102368808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).