(1R,2S,5R,6R,7R,8S)-2-methyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-8-carboxylic acid

C15H24O3 — CID 56658252

IUPAC(1R,2S,5R,6R,7R,8S)-2-methyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-8-carboxylic acid
SMILESCC(C)[C@H]1CC[C@@]2(C)[C@@H]1[C@H]1O[C@@H]2CC[C@@H]1C(=O)O
InChIInChI=1S/C15H24O3/c1-8(2)9-6-7-15(3)11-5-4-10(14(16)17)13(18-11)12(9)15/h8-13H,4-7H2,1-3H3,(H,16,17)/t9-,10+,11-,12+,13+,15-/m1/s1
InChIKeyAXMBGSMQXLXOCB-YZDFOLFKSA-N
MW252.35 g/mol
LogP2.94
Rot. Bonds2

About (1R,2S,5R,6R,7R,8S)-2-methyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-8-carboxylic acid

(1R,2S,5R,6R,7R,8S)-2-methyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-8-carboxylic acid (PubChem CID 56658252) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1R,2S,5R,6R,7R,8S)-2-methyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-8-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5R,6R,7R,8S)-2-methyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-8-carboxylic acid
PubChem CID56658252
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1R,2S,5R,6R,7R,8S)-2-methyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-8-carboxylic acid
SMILESCC(C)[C@H]1CC[C@@]2(C)[C@@H]1[C@H]1O[C@@H]2CC[C@@H]1C(=O)O
InChIInChI=1S/C15H24O3/c1-8(2)9-6-7-15(3)11-5-4-10(14(16)17)13(18-11)12(9)15/h8-13H,4-7H2,1-3H3,(H,16,17)/t9-,10+,11-,12+,13+,15-/m1/s1
InChIKeyAXMBGSMQXLXOCB-YZDFOLFKSA-N
XLogP2.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6R,7R,8S)-2-methyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-8-carboxylic acid?
The IUPAC name of (1R,2S,5R,6R,7R,8S)-2-methyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-8-carboxylic acid (CID 56658252) is (1R,2S,5R,6R,7R,8S)-2-methyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-8-carboxylic acid.
What is the SMILES notation for (1R,2S,5R,6R,7R,8S)-2-methyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-8-carboxylic acid?
The canonical SMILES for (1R,2S,5R,6R,7R,8S)-2-methyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-8-carboxylic acid is CC(C)[C@H]1CC[C@@]2(C)[C@@H]1[C@H]1O[C@@H]2CC[C@@H]1C(=O)O.
What is the InChIKey of (1R,2S,5R,6R,7R,8S)-2-methyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-8-carboxylic acid?
The InChIKey is AXMBGSMQXLXOCB-YZDFOLFKSA-N. The full InChI is InChI=1S/C15H24O3/c1-8(2)9-6-7-15(3)11-5-4-10(14(16)17)13(18-11)12(9)15/h8-13H,4-7H2,1-3H3,(H,16,17)/t9-,10+,11-,12+,13+,15-/m1/s1.
What are the key properties of (1R,2S,5R,6R,7R,8S)-2-methyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-8-carboxylic acid?
(1R,2S,5R,6R,7R,8S)-2-methyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-8-carboxylic acid has a molecular weight of 252.35 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6R,7R,8S)-2-methyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-8-carboxylic acid is sourced from PubChem (CID 56658252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).