methyl (1S,4R,5S,8R)-4,7,7-trimethyl-10-oxo-12-oxatricyclo[6.3.1.01,5]dodecane-9-carboxylate

C16H24O4 — CID 10016520

IUPACmethyl (1S,4R,5S,8R)-4,7,7-trimethyl-10-oxo-12-oxatricyclo[6.3.1.01,5]dodecane-9-carboxylate
SMILESCOC(=O)C1C(=O)C[C@@]23CC[C@@H](C)[C@@H]2CC(C)(C)[C@@H]1O3
InChIInChI=1S/C16H24O4/c1-9-5-6-16-8-11(17)12(14(18)19-4)13(20-16)15(2,3)7-10(9)16/h9-10,12-13H,5-8H2,1-4H3/t9-,10+,12?,13-,16+/m1/s1
InChIKeyZSLYZHDFDXTBIO-BMMRSJIRSA-N
MW280.36 g/mol
LogP2.35
Rot. Bonds1

About methyl (1S,4R,5S,8R)-4,7,7-trimethyl-10-oxo-12-oxatricyclo[6.3.1.01,5]dodecane-9-carboxylate

methyl (1S,4R,5S,8R)-4,7,7-trimethyl-10-oxo-12-oxatricyclo[6.3.1.01,5]dodecane-9-carboxylate (PubChem CID 10016520) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl (1S,4R,5S,8R)-4,7,7-trimethyl-10-oxo-12-oxatricyclo[6.3.1.01,5]dodecane-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,5S,8R)-4,7,7-trimethyl-10-oxo-12-oxatricyclo[6.3.1.01,5]dodecane-9-carboxylate
PubChem CID10016520
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl (1S,4R,5S,8R)-4,7,7-trimethyl-10-oxo-12-oxatricyclo[6.3.1.01,5]dodecane-9-carboxylate
SMILESCOC(=O)C1C(=O)C[C@@]23CC[C@@H](C)[C@@H]2CC(C)(C)[C@@H]1O3
InChIInChI=1S/C16H24O4/c1-9-5-6-16-8-11(17)12(14(18)19-4)13(20-16)15(2,3)7-10(9)16/h9-10,12-13H,5-8H2,1-4H3/t9-,10+,12?,13-,16+/m1/s1
InChIKeyZSLYZHDFDXTBIO-BMMRSJIRSA-N
XLogP2.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,5S,8R)-4,7,7-trimethyl-10-oxo-12-oxatricyclo[6.3.1.01,5]dodecane-9-carboxylate?
The IUPAC name of methyl (1S,4R,5S,8R)-4,7,7-trimethyl-10-oxo-12-oxatricyclo[6.3.1.01,5]dodecane-9-carboxylate (CID 10016520) is methyl (1S,4R,5S,8R)-4,7,7-trimethyl-10-oxo-12-oxatricyclo[6.3.1.01,5]dodecane-9-carboxylate.
What is the SMILES notation for methyl (1S,4R,5S,8R)-4,7,7-trimethyl-10-oxo-12-oxatricyclo[6.3.1.01,5]dodecane-9-carboxylate?
The canonical SMILES for methyl (1S,4R,5S,8R)-4,7,7-trimethyl-10-oxo-12-oxatricyclo[6.3.1.01,5]dodecane-9-carboxylate is COC(=O)C1C(=O)C[C@@]23CC[C@@H](C)[C@@H]2CC(C)(C)[C@@H]1O3.
What is the InChIKey of methyl (1S,4R,5S,8R)-4,7,7-trimethyl-10-oxo-12-oxatricyclo[6.3.1.01,5]dodecane-9-carboxylate?
The InChIKey is ZSLYZHDFDXTBIO-BMMRSJIRSA-N. The full InChI is InChI=1S/C16H24O4/c1-9-5-6-16-8-11(17)12(14(18)19-4)13(20-16)15(2,3)7-10(9)16/h9-10,12-13H,5-8H2,1-4H3/t9-,10+,12?,13-,16+/m1/s1.
What are the key properties of methyl (1S,4R,5S,8R)-4,7,7-trimethyl-10-oxo-12-oxatricyclo[6.3.1.01,5]dodecane-9-carboxylate?
methyl (1S,4R,5S,8R)-4,7,7-trimethyl-10-oxo-12-oxatricyclo[6.3.1.01,5]dodecane-9-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,5S,8R)-4,7,7-trimethyl-10-oxo-12-oxatricyclo[6.3.1.01,5]dodecane-9-carboxylate is sourced from PubChem (CID 10016520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).