(1S,2S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2-carboxylic acid

C15H24O3 — CID 5321537

IUPAC(1S,2S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2-carboxylic acid
SMILESCC1(C)O[C@]23C[C@H]1CCC2(C)CCC[C@@H]3C(=O)O
InChIInChI=1S/C15H24O3/c1-13(2)10-6-8-14(3)7-4-5-11(12(16)17)15(14,9-10)18-13/h10-11H,4-9H2,1-3H3,(H,16,17)/t10-,11-,14?,15+/m1/s1
InChIKeyFBCQEKXQPBVBAL-BOMXSZCTSA-N
MW252.35 g/mol
LogP3.23
Rot. Bonds1

About (1S,2S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2-carboxylic acid

(1S,2S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2-carboxylic acid (PubChem CID 5321537) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1S,2S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2-carboxylic acid
PubChem CID5321537
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1S,2S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2-carboxylic acid
SMILESCC1(C)O[C@]23C[C@H]1CCC2(C)CCC[C@@H]3C(=O)O
InChIInChI=1S/C15H24O3/c1-13(2)10-6-8-14(3)7-4-5-11(12(16)17)15(14,9-10)18-13/h10-11H,4-9H2,1-3H3,(H,16,17)/t10-,11-,14?,15+/m1/s1
InChIKeyFBCQEKXQPBVBAL-BOMXSZCTSA-N
XLogP3.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2-carboxylic acid?
The IUPAC name of (1S,2S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2-carboxylic acid (CID 5321537) is (1S,2S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2-carboxylic acid?
The canonical SMILES for (1S,2S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2-carboxylic acid is CC1(C)O[C@]23C[C@H]1CCC2(C)CCC[C@@H]3C(=O)O.
What is the InChIKey of (1S,2S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2-carboxylic acid?
The InChIKey is FBCQEKXQPBVBAL-BOMXSZCTSA-N. The full InChI is InChI=1S/C15H24O3/c1-13(2)10-6-8-14(3)7-4-5-11(12(16)17)15(14,9-10)18-13/h10-11H,4-9H2,1-3H3,(H,16,17)/t10-,11-,14?,15+/m1/s1.
What are the key properties of (1S,2S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2-carboxylic acid?
(1S,2S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2-carboxylic acid has a molecular weight of 252.35 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2-carboxylic acid is sourced from PubChem (CID 5321537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).