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

C23H34O6 — CID 162850673

IUPACmethyl (1R,2R,9S,13R,14R)-2-acetyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate
SMILESCOC(=O)[C@@H]1CCC2[C@@]3(C)CCCC(C)(C)C3C[C@@H](OC(C)=O)[C@]23COC(=O)[C@H]13
InChIInChI=1S/C23H34O6/c1-13(24)29-17-11-16-21(2,3)9-6-10-22(16,4)15-8-7-14(19(25)27-5)18-20(26)28-12-23(15,17)18/h14-18H,6-12H2,1-5H3/t14-,15?,16?,17-,18+,22-,23+/m1/s1
InChIKeyIKYGYEXUWNBJNQ-VLUNJYHUSA-N
MW406.52 g/mol
LogP3.51
Rot. Bonds2

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

methyl (1R,2R,9S,13R,14R)-2-acetyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate (PubChem CID 162850673) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is methyl (1R,2R,9S,13R,14R)-2-acetyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,9S,13R,14R)-2-acetyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate
PubChem CID162850673
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Namemethyl (1R,2R,9S,13R,14R)-2-acetyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate
SMILESCOC(=O)[C@@H]1CCC2[C@@]3(C)CCCC(C)(C)C3C[C@@H](OC(C)=O)[C@]23COC(=O)[C@H]13
InChIInChI=1S/C23H34O6/c1-13(24)29-17-11-16-21(2,3)9-6-10-22(16,4)15-8-7-14(19(25)27-5)18-20(26)28-12-23(15,17)18/h14-18H,6-12H2,1-5H3/t14-,15?,16?,17-,18+,22-,23+/m1/s1
InChIKeyIKYGYEXUWNBJNQ-VLUNJYHUSA-N
XLogP3.51
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.51
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,9S,13R,14R)-2-acetyloxy-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,9S,13R,14R)-2-acetyloxy-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,9S,13R,14R)-2-acetyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate (CID 162850673) is methyl (1R,2R,9S,13R,14R)-2-acetyloxy-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,9S,13R,14R)-2-acetyloxy-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,9S,13R,14R)-2-acetyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate is COC(=O)[C@@H]1CCC2[C@@]3(C)CCCC(C)(C)C3C[C@@H](OC(C)=O)[C@]23COC(=O)[C@H]13.
What is the InChIKey of methyl (1R,2R,9S,13R,14R)-2-acetyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate?
The InChIKey is IKYGYEXUWNBJNQ-VLUNJYHUSA-N. The full InChI is InChI=1S/C23H34O6/c1-13(24)29-17-11-16-21(2,3)9-6-10-22(16,4)15-8-7-14(19(25)27-5)18-20(26)28-12-23(15,17)18/h14-18H,6-12H2,1-5H3/t14-,15?,16?,17-,18+,22-,23+/m1/s1.
What are the key properties of methyl (1R,2R,9S,13R,14R)-2-acetyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate?
methyl (1R,2R,9S,13R,14R)-2-acetyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate has a molecular weight of 406.52 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,9S,13R,14R)-2-acetyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate is sourced from PubChem (CID 162850673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).