methyl (2S,5S,6S,7R,8R,9R,11S,13R,14R,15S)-15-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6,14-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate

C31H52O6Si — CID 101415625

IUPACmethyl (2S,5S,6S,7R,8R,9R,11S,13R,14R,15S)-15-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6,14-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
SMILESCCO[C@@H]1C[C@H]2C3=C(C[C@H](C(C)=O)[C@@H]2C)[C@@]2(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]2[C@@H](C(=O)OC)[C@H]3O1
InChIInChI=1S/C31H52O6Si/c1-12-35-24-16-21-17(2)20(19(4)32)15-22-25(21)28(36-24)26(29(33)34-9)27-18(3)23(13-14-31(22,27)8)37-38(10,11)30(5,6)7/h17-18,20-21,23-24,26-28H,12-16H2,1-11H3/t17-,18+,20-,21+,23-,24-,26+,27+,28-,31+/m0/s1
InChIKeyYFGCUIIPQQNDFV-MLKUHTSKSA-N
MW548.84 g/mol
LogP6.54
Rot. Bonds6

About methyl (2S,5S,6S,7R,8R,9R,11S,13R,14R,15S)-15-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6,14-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate

methyl (2S,5S,6S,7R,8R,9R,11S,13R,14R,15S)-15-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6,14-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate (PubChem CID 101415625) has the molecular formula C31H52O6Si and a molecular weight of 548.84 g/mol. Its IUPAC name is methyl (2S,5S,6S,7R,8R,9R,11S,13R,14R,15S)-15-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6,14-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5S,6S,7R,8R,9R,11S,13R,14R,15S)-15-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6,14-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
PubChem CID101415625
Molecular FormulaC31H52O6Si
Molecular Weight548.84 g/mol
Exact Mass548.35
IUPAC Namemethyl (2S,5S,6S,7R,8R,9R,11S,13R,14R,15S)-15-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6,14-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
SMILESCCO[C@@H]1C[C@H]2C3=C(C[C@H](C(C)=O)[C@@H]2C)[C@@]2(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]2[C@@H](C(=O)OC)[C@H]3O1
InChIInChI=1S/C31H52O6Si/c1-12-35-24-16-21-17(2)20(19(4)32)15-22-25(21)28(36-24)26(29(33)34-9)27-18(3)23(13-14-31(22,27)8)37-38(10,11)30(5,6)7/h17-18,20-21,23-24,26-28H,12-16H2,1-11H3/t17-,18+,20-,21+,23-,24-,26+,27+,28-,31+/m0/s1
InChIKeyYFGCUIIPQQNDFV-MLKUHTSKSA-N
XLogP6.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.84
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S,5S,6S,7R,8R,9R,11S,13R,14R,15S)-15-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6,14-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S,6S,7R,8R,9R,11S,13R,14R,15S)-15-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6,14-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate?
The IUPAC name of methyl (2S,5S,6S,7R,8R,9R,11S,13R,14R,15S)-15-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6,14-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate (CID 101415625) is methyl (2S,5S,6S,7R,8R,9R,11S,13R,14R,15S)-15-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6,14-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate.
What is the SMILES notation for methyl (2S,5S,6S,7R,8R,9R,11S,13R,14R,15S)-15-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6,14-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate?
The canonical SMILES for methyl (2S,5S,6S,7R,8R,9R,11S,13R,14R,15S)-15-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6,14-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate is CCO[C@@H]1C[C@H]2C3=C(C[C@H](C(C)=O)[C@@H]2C)[C@@]2(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]2[C@@H](C(=O)OC)[C@H]3O1.
What is the InChIKey of methyl (2S,5S,6S,7R,8R,9R,11S,13R,14R,15S)-15-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6,14-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate?
The InChIKey is YFGCUIIPQQNDFV-MLKUHTSKSA-N. The full InChI is InChI=1S/C31H52O6Si/c1-12-35-24-16-21-17(2)20(19(4)32)15-22-25(21)28(36-24)26(29(33)34-9)27-18(3)23(13-14-31(22,27)8)37-38(10,11)30(5,6)7/h17-18,20-21,23-24,26-28H,12-16H2,1-11H3/t17-,18+,20-,21+,23-,24-,26+,27+,28-,31+/m0/s1.
What are the key properties of methyl (2S,5S,6S,7R,8R,9R,11S,13R,14R,15S)-15-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6,14-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate?
methyl (2S,5S,6S,7R,8R,9R,11S,13R,14R,15S)-15-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6,14-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate has a molecular weight of 548.84 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S,6S,7R,8R,9R,11S,13R,14R,15S)-15-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6,14-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate is sourced from PubChem (CID 101415625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).