methyl (1R,2R,4S,9S,10R,13R,14R,17S)-2-acetyloxy-17-methoxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate

C24H38O6 — CID 162991214

IUPACmethyl (1R,2R,4S,9S,10R,13R,14R,17S)-2-acetyloxy-17-methoxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]23[C@@H](OC)OC[C@H]13
InChIInChI=1S/C24H38O6/c1-14(25)30-19-12-18-22(2,3)10-7-11-23(18,4)17-9-8-15(20(26)27-5)16-13-29-21(28-6)24(16,17)19/h15-19,21H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,21+,23-,24+/m1/s1
InChIKeyWZCJEMNTJGERON-AEKUAFIYSA-N
MW422.56 g/mol
LogP3.96
Rot. Bonds3

About methyl (1R,2R,4S,9S,10R,13R,14R,17S)-2-acetyloxy-17-methoxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate

methyl (1R,2R,4S,9S,10R,13R,14R,17S)-2-acetyloxy-17-methoxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate (PubChem CID 162991214) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is methyl (1R,2R,4S,9S,10R,13R,14R,17S)-2-acetyloxy-17-methoxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4S,9S,10R,13R,14R,17S)-2-acetyloxy-17-methoxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate
PubChem CID162991214
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Namemethyl (1R,2R,4S,9S,10R,13R,14R,17S)-2-acetyloxy-17-methoxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]23[C@@H](OC)OC[C@H]13
InChIInChI=1S/C24H38O6/c1-14(25)30-19-12-18-22(2,3)10-7-11-23(18,4)17-9-8-15(20(26)27-5)16-13-29-21(28-6)24(16,17)19/h15-19,21H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,21+,23-,24+/m1/s1
InChIKeyWZCJEMNTJGERON-AEKUAFIYSA-N
XLogP3.96
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (1R,2R,4S,9S,10R,13R,14R,17S)-2-acetyloxy-17-methoxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S,9S,10R,13R,14R,17S)-2-acetyloxy-17-methoxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate?
The IUPAC name of methyl (1R,2R,4S,9S,10R,13R,14R,17S)-2-acetyloxy-17-methoxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate (CID 162991214) is methyl (1R,2R,4S,9S,10R,13R,14R,17S)-2-acetyloxy-17-methoxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate.
What is the SMILES notation for methyl (1R,2R,4S,9S,10R,13R,14R,17S)-2-acetyloxy-17-methoxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate?
The canonical SMILES for methyl (1R,2R,4S,9S,10R,13R,14R,17S)-2-acetyloxy-17-methoxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate is COC(=O)[C@@H]1CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]23[C@@H](OC)OC[C@H]13.
What is the InChIKey of methyl (1R,2R,4S,9S,10R,13R,14R,17S)-2-acetyloxy-17-methoxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate?
The InChIKey is WZCJEMNTJGERON-AEKUAFIYSA-N. The full InChI is InChI=1S/C24H38O6/c1-14(25)30-19-12-18-22(2,3)10-7-11-23(18,4)17-9-8-15(20(26)27-5)16-13-29-21(28-6)24(16,17)19/h15-19,21H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,21+,23-,24+/m1/s1.
What are the key properties of methyl (1R,2R,4S,9S,10R,13R,14R,17S)-2-acetyloxy-17-methoxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate?
methyl (1R,2R,4S,9S,10R,13R,14R,17S)-2-acetyloxy-17-methoxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate has a molecular weight of 422.56 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4S,9S,10R,13R,14R,17S)-2-acetyloxy-17-methoxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate is sourced from PubChem (CID 162991214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).