methyl (1R,2R,4S,9S,10R,13R,14R)-2-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate

C25H38O6 — CID 15818336

IUPACmethyl (1R,2R,4S,9S,10R,13R,14R)-2-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate
SMILESCCCC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]2CC[C@@H](C(=O)OC)[C@H]3C(=O)OC[C@]321
InChIInChI=1S/C25H38O6/c1-6-8-19(26)31-18-13-17-23(2,3)11-7-12-24(17,4)16-10-9-15(21(27)29-5)20-22(28)30-14-25(16,18)20/h15-18,20H,6-14H2,1-5H3/t15-,16-,17+,18-,20+,24-,25+/m1/s1
InChIKeyAPXHNNPQVOJZRG-KQWJUEHHSA-N
MW434.57 g/mol
LogP4.29
Rot. Bonds4

About methyl (1R,2R,4S,9S,10R,13R,14R)-2-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate

methyl (1R,2R,4S,9S,10R,13R,14R)-2-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate (PubChem CID 15818336) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is methyl (1R,2R,4S,9S,10R,13R,14R)-2-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4S,9S,10R,13R,14R)-2-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate
PubChem CID15818336
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Namemethyl (1R,2R,4S,9S,10R,13R,14R)-2-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate
SMILESCCCC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]2CC[C@@H](C(=O)OC)[C@H]3C(=O)OC[C@]321
InChIInChI=1S/C25H38O6/c1-6-8-19(26)31-18-13-17-23(2,3)11-7-12-24(17,4)16-10-9-15(21(27)29-5)20-22(28)30-14-25(16,18)20/h15-18,20H,6-14H2,1-5H3/t15-,16-,17+,18-,20+,24-,25+/m1/s1
InChIKeyAPXHNNPQVOJZRG-KQWJUEHHSA-N
XLogP4.29
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (1R,2R,4S,9S,10R,13R,14R)-2-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S,9S,10R,13R,14R)-2-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate?
The IUPAC name of methyl (1R,2R,4S,9S,10R,13R,14R)-2-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate (CID 15818336) is methyl (1R,2R,4S,9S,10R,13R,14R)-2-butanoyloxy-5,5,9-trimethyl-15-oxo-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)-2-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate?
The canonical SMILES for methyl (1R,2R,4S,9S,10R,13R,14R)-2-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate is CCCC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]2CC[C@@H](C(=O)OC)[C@H]3C(=O)OC[C@]321.
What is the InChIKey of methyl (1R,2R,4S,9S,10R,13R,14R)-2-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate?
The InChIKey is APXHNNPQVOJZRG-KQWJUEHHSA-N. The full InChI is InChI=1S/C25H38O6/c1-6-8-19(26)31-18-13-17-23(2,3)11-7-12-24(17,4)16-10-9-15(21(27)29-5)20-22(28)30-14-25(16,18)20/h15-18,20H,6-14H2,1-5H3/t15-,16-,17+,18-,20+,24-,25+/m1/s1.
What are the key properties of methyl (1R,2R,4S,9S,10R,13R,14R)-2-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate?
methyl (1R,2R,4S,9S,10R,13R,14R)-2-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate has a molecular weight of 434.57 g/mol, XLogP of 4.29, 4 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)-2-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate is sourced from PubChem (CID 15818336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).