methyl (1S,4S,8R,9R,12S)-9,12-dimethyl-3,5-dioxo-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate

C15H20O5 — CID 10588809

IUPACmethyl (1S,4S,8R,9R,12S)-9,12-dimethyl-3,5-dioxo-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate
SMILESCOC(=O)[C@]1(C)CC[C@@H]2OC(=O)[C@@H]3C(=O)CC[C@@H]1[C@@]32C
InChIInChI=1S/C15H20O5/c1-14(13(18)19-3)7-6-10-15(2)9(14)5-4-8(16)11(15)12(17)20-10/h9-11H,4-7H2,1-3H3/t9-,10-,11-,14+,15+/m0/s1
InChIKeyPDDVALLDYCIGAI-LYEQHPFYSA-N
MW280.32 g/mol
LogP1.49
Rot. Bonds1

About methyl (1S,4S,8R,9R,12S)-9,12-dimethyl-3,5-dioxo-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate

methyl (1S,4S,8R,9R,12S)-9,12-dimethyl-3,5-dioxo-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate (PubChem CID 10588809) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl (1S,4S,8R,9R,12S)-9,12-dimethyl-3,5-dioxo-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,8R,9R,12S)-9,12-dimethyl-3,5-dioxo-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate
PubChem CID10588809
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namemethyl (1S,4S,8R,9R,12S)-9,12-dimethyl-3,5-dioxo-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate
SMILESCOC(=O)[C@]1(C)CC[C@@H]2OC(=O)[C@@H]3C(=O)CC[C@@H]1[C@@]32C
InChIInChI=1S/C15H20O5/c1-14(13(18)19-3)7-6-10-15(2)9(14)5-4-8(16)11(15)12(17)20-10/h9-11H,4-7H2,1-3H3/t9-,10-,11-,14+,15+/m0/s1
InChIKeyPDDVALLDYCIGAI-LYEQHPFYSA-N
XLogP1.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1S,4S,8R,9R,12S)-9,12-dimethyl-3,5-dioxo-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,8R,9R,12S)-9,12-dimethyl-3,5-dioxo-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate?
The IUPAC name of methyl (1S,4S,8R,9R,12S)-9,12-dimethyl-3,5-dioxo-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate (CID 10588809) is methyl (1S,4S,8R,9R,12S)-9,12-dimethyl-3,5-dioxo-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate.
What is the SMILES notation for methyl (1S,4S,8R,9R,12S)-9,12-dimethyl-3,5-dioxo-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate?
The canonical SMILES for methyl (1S,4S,8R,9R,12S)-9,12-dimethyl-3,5-dioxo-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate is COC(=O)[C@]1(C)CC[C@@H]2OC(=O)[C@@H]3C(=O)CC[C@@H]1[C@@]32C.
What is the InChIKey of methyl (1S,4S,8R,9R,12S)-9,12-dimethyl-3,5-dioxo-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate?
The InChIKey is PDDVALLDYCIGAI-LYEQHPFYSA-N. The full InChI is InChI=1S/C15H20O5/c1-14(13(18)19-3)7-6-10-15(2)9(14)5-4-8(16)11(15)12(17)20-10/h9-11H,4-7H2,1-3H3/t9-,10-,11-,14+,15+/m0/s1.
What are the key properties of methyl (1S,4S,8R,9R,12S)-9,12-dimethyl-3,5-dioxo-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate?
methyl (1S,4S,8R,9R,12S)-9,12-dimethyl-3,5-dioxo-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,8R,9R,12S)-9,12-dimethyl-3,5-dioxo-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate is sourced from PubChem (CID 10588809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).