methyl (1R,2S,5S,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylate

C16H24O2 — CID 21116250

IUPACmethyl (1R,2S,5S,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylate
SMILESC=C1[C@H]2CC[C@H](C(=O)OC)[C@@]23CC[C@H](C3)C1(C)C
InChIInChI=1S/C16H24O2/c1-10-12-5-6-13(14(17)18-4)16(12)8-7-11(9-16)15(10,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,16-/m1/s1
InChIKeyDZVKVIGAEDEAIN-BRXULGCHSA-N
MW248.37 g/mol
LogP3.57
Rot. Bonds1

About methyl (1R,2S,5S,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylate

methyl (1R,2S,5S,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylate (PubChem CID 21116250) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is methyl (1R,2S,5S,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylate
PubChem CID21116250
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namemethyl (1R,2S,5S,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylate
SMILESC=C1[C@H]2CC[C@H](C(=O)OC)[C@@]23CC[C@H](C3)C1(C)C
InChIInChI=1S/C16H24O2/c1-10-12-5-6-13(14(17)18-4)16(12)8-7-11(9-16)15(10,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,16-/m1/s1
InChIKeyDZVKVIGAEDEAIN-BRXULGCHSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylate?
The IUPAC name of methyl (1R,2S,5S,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylate (CID 21116250) is methyl (1R,2S,5S,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,5S,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylate is C=C1[C@H]2CC[C@H](C(=O)OC)[C@@]23CC[C@H](C3)C1(C)C.
What is the InChIKey of methyl (1R,2S,5S,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylate?
The InChIKey is DZVKVIGAEDEAIN-BRXULGCHSA-N. The full InChI is InChI=1S/C16H24O2/c1-10-12-5-6-13(14(17)18-4)16(12)8-7-11(9-16)15(10,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,16-/m1/s1.
What are the key properties of methyl (1R,2S,5S,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylate?
methyl (1R,2S,5S,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylate has a molecular weight of 248.37 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylate is sourced from PubChem (CID 21116250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).