methyl (7R,8R,9R,12R,13R)-10-oxo-12,13,15,15-tetraphenyl-11,14,16-trioxa-15-silatricyclo[7.7.1.02,7]heptadec-1-ene-8-carboxylate

C39H38O6Si — CID 11006713

IUPACmethyl (7R,8R,9R,12R,13R)-10-oxo-12,13,15,15-tetraphenyl-11,14,16-trioxa-15-silatricyclo[7.7.1.02,7]heptadec-1-ene-8-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2CC(=C3CCCC[C@@H]31)O[Si](c1ccccc1)(c1ccccc1)O[C@H](c1ccccc1)[C@@H](c1ccccc1)OC2=O
InChIInChI=1S/C39H38O6Si/c1-42-39(41)35-32-25-15-14-24-31(32)34-26-33(35)38(40)43-36(27-16-6-2-7-17-27)37(28-18-8-3-9-19-28)45-46(44-34,29-20-10-4-11-21-29)30-22-12-5-13-23-30/h2-13,16-23,32-33,35-37H,14-15,24-26H2,1H3/t32-,33+,35+,36+,37+/m0/s1
InChIKeyNFMWVFPRLMMSQD-BHQPXCIASA-N
MW630.81 g/mol
LogP6.57
Rot. Bonds5

About methyl (7R,8R,9R,12R,13R)-10-oxo-12,13,15,15-tetraphenyl-11,14,16-trioxa-15-silatricyclo[7.7.1.02,7]heptadec-1-ene-8-carboxylate

methyl (7R,8R,9R,12R,13R)-10-oxo-12,13,15,15-tetraphenyl-11,14,16-trioxa-15-silatricyclo[7.7.1.02,7]heptadec-1-ene-8-carboxylate (PubChem CID 11006713) has the molecular formula C39H38O6Si and a molecular weight of 630.81 g/mol. Its IUPAC name is methyl (7R,8R,9R,12R,13R)-10-oxo-12,13,15,15-tetraphenyl-11,14,16-trioxa-15-silatricyclo[7.7.1.02,7]heptadec-1-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (7R,8R,9R,12R,13R)-10-oxo-12,13,15,15-tetraphenyl-11,14,16-trioxa-15-silatricyclo[7.7.1.02,7]heptadec-1-ene-8-carboxylate
PubChem CID11006713
Molecular FormulaC39H38O6Si
Molecular Weight630.81 g/mol
Exact Mass630.24
IUPAC Namemethyl (7R,8R,9R,12R,13R)-10-oxo-12,13,15,15-tetraphenyl-11,14,16-trioxa-15-silatricyclo[7.7.1.02,7]heptadec-1-ene-8-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2CC(=C3CCCC[C@@H]31)O[Si](c1ccccc1)(c1ccccc1)O[C@H](c1ccccc1)[C@@H](c1ccccc1)OC2=O
InChIInChI=1S/C39H38O6Si/c1-42-39(41)35-32-25-15-14-24-31(32)34-26-33(35)38(40)43-36(27-16-6-2-7-17-27)37(28-18-8-3-9-19-28)45-46(44-34,29-20-10-4-11-21-29)30-22-12-5-13-23-30/h2-13,16-23,32-33,35-37H,14-15,24-26H2,1H3/t32-,33+,35+,36+,37+/m0/s1
InChIKeyNFMWVFPRLMMSQD-BHQPXCIASA-N
XLogP6.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.81
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (7R,8R,9R,12R,13R)-10-oxo-12,13,15,15-tetraphenyl-11,14,16-trioxa-15-silatricyclo[7.7.1.02,7]heptadec-1-ene-8-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (7R,8R,9R,12R,13R)-10-oxo-12,13,15,15-tetraphenyl-11,14,16-trioxa-15-silatricyclo[7.7.1.02,7]heptadec-1-ene-8-carboxylate?
The IUPAC name of methyl (7R,8R,9R,12R,13R)-10-oxo-12,13,15,15-tetraphenyl-11,14,16-trioxa-15-silatricyclo[7.7.1.02,7]heptadec-1-ene-8-carboxylate (CID 11006713) is methyl (7R,8R,9R,12R,13R)-10-oxo-12,13,15,15-tetraphenyl-11,14,16-trioxa-15-silatricyclo[7.7.1.02,7]heptadec-1-ene-8-carboxylate.
What is the SMILES notation for methyl (7R,8R,9R,12R,13R)-10-oxo-12,13,15,15-tetraphenyl-11,14,16-trioxa-15-silatricyclo[7.7.1.02,7]heptadec-1-ene-8-carboxylate?
The canonical SMILES for methyl (7R,8R,9R,12R,13R)-10-oxo-12,13,15,15-tetraphenyl-11,14,16-trioxa-15-silatricyclo[7.7.1.02,7]heptadec-1-ene-8-carboxylate is COC(=O)[C@H]1[C@H]2CC(=C3CCCC[C@@H]31)O[Si](c1ccccc1)(c1ccccc1)O[C@H](c1ccccc1)[C@@H](c1ccccc1)OC2=O.
What is the InChIKey of methyl (7R,8R,9R,12R,13R)-10-oxo-12,13,15,15-tetraphenyl-11,14,16-trioxa-15-silatricyclo[7.7.1.02,7]heptadec-1-ene-8-carboxylate?
The InChIKey is NFMWVFPRLMMSQD-BHQPXCIASA-N. The full InChI is InChI=1S/C39H38O6Si/c1-42-39(41)35-32-25-15-14-24-31(32)34-26-33(35)38(40)43-36(27-16-6-2-7-17-27)37(28-18-8-3-9-19-28)45-46(44-34,29-20-10-4-11-21-29)30-22-12-5-13-23-30/h2-13,16-23,32-33,35-37H,14-15,24-26H2,1H3/t32-,33+,35+,36+,37+/m0/s1.
What are the key properties of methyl (7R,8R,9R,12R,13R)-10-oxo-12,13,15,15-tetraphenyl-11,14,16-trioxa-15-silatricyclo[7.7.1.02,7]heptadec-1-ene-8-carboxylate?
methyl (7R,8R,9R,12R,13R)-10-oxo-12,13,15,15-tetraphenyl-11,14,16-trioxa-15-silatricyclo[7.7.1.02,7]heptadec-1-ene-8-carboxylate has a molecular weight of 630.81 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R,8R,9R,12R,13R)-10-oxo-12,13,15,15-tetraphenyl-11,14,16-trioxa-15-silatricyclo[7.7.1.02,7]heptadec-1-ene-8-carboxylate is sourced from PubChem (CID 11006713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).