methyl (1S,2R,5S,6S)-6,8,8-trimethyl-10-oxotricyclo[4.4.0.02,5]decane-2-carboxylate

C15H22O3 — CID 102598419

IUPACmethyl (1S,2R,5S,6S)-6,8,8-trimethyl-10-oxotricyclo[4.4.0.02,5]decane-2-carboxylate
SMILESCOC(=O)[C@]12CC[C@H]1[C@]1(C)CC(C)(C)CC(=O)[C@@H]12
InChIInChI=1S/C15H22O3/c1-13(2)7-9(16)11-14(3,8-13)10-5-6-15(10,11)12(17)18-4/h10-11H,5-8H2,1-4H3/t10-,11-,14-,15+/m0/s1
InChIKeyJHNAOMKUTRISLN-LWWSYDQCSA-N
MW250.34 g/mol
LogP2.58
Rot. Bonds1

About methyl (1S,2R,5S,6S)-6,8,8-trimethyl-10-oxotricyclo[4.4.0.02,5]decane-2-carboxylate

methyl (1S,2R,5S,6S)-6,8,8-trimethyl-10-oxotricyclo[4.4.0.02,5]decane-2-carboxylate (PubChem CID 102598419) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl (1S,2R,5S,6S)-6,8,8-trimethyl-10-oxotricyclo[4.4.0.02,5]decane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5S,6S)-6,8,8-trimethyl-10-oxotricyclo[4.4.0.02,5]decane-2-carboxylate
PubChem CID102598419
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl (1S,2R,5S,6S)-6,8,8-trimethyl-10-oxotricyclo[4.4.0.02,5]decane-2-carboxylate
SMILESCOC(=O)[C@]12CC[C@H]1[C@]1(C)CC(C)(C)CC(=O)[C@@H]12
InChIInChI=1S/C15H22O3/c1-13(2)7-9(16)11-14(3,8-13)10-5-6-15(10,11)12(17)18-4/h10-11H,5-8H2,1-4H3/t10-,11-,14-,15+/m0/s1
InChIKeyJHNAOMKUTRISLN-LWWSYDQCSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S,2R,5S,6S)-6,8,8-trimethyl-10-oxotricyclo[4.4.0.02,5]decane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5S,6S)-6,8,8-trimethyl-10-oxotricyclo[4.4.0.02,5]decane-2-carboxylate?
The IUPAC name of methyl (1S,2R,5S,6S)-6,8,8-trimethyl-10-oxotricyclo[4.4.0.02,5]decane-2-carboxylate (CID 102598419) is methyl (1S,2R,5S,6S)-6,8,8-trimethyl-10-oxotricyclo[4.4.0.02,5]decane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,5S,6S)-6,8,8-trimethyl-10-oxotricyclo[4.4.0.02,5]decane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,5S,6S)-6,8,8-trimethyl-10-oxotricyclo[4.4.0.02,5]decane-2-carboxylate is COC(=O)[C@]12CC[C@H]1[C@]1(C)CC(C)(C)CC(=O)[C@@H]12.
What is the InChIKey of methyl (1S,2R,5S,6S)-6,8,8-trimethyl-10-oxotricyclo[4.4.0.02,5]decane-2-carboxylate?
The InChIKey is JHNAOMKUTRISLN-LWWSYDQCSA-N. The full InChI is InChI=1S/C15H22O3/c1-13(2)7-9(16)11-14(3,8-13)10-5-6-15(10,11)12(17)18-4/h10-11H,5-8H2,1-4H3/t10-,11-,14-,15+/m0/s1.
What are the key properties of methyl (1S,2R,5S,6S)-6,8,8-trimethyl-10-oxotricyclo[4.4.0.02,5]decane-2-carboxylate?
methyl (1S,2R,5S,6S)-6,8,8-trimethyl-10-oxotricyclo[4.4.0.02,5]decane-2-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5S,6S)-6,8,8-trimethyl-10-oxotricyclo[4.4.0.02,5]decane-2-carboxylate is sourced from PubChem (CID 102598419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).