(1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6,8-dicarboxylic acid

C15H22O4 — CID 71446732

IUPAC(1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6,8-dicarboxylic acid
SMILESCC1=C(C(=O)O)[C@H]2[C@@H](C(C)C)CC[C@]1(C)[C@H]2C(=O)O
InChIInChI=1S/C15H22O4/c1-7(2)9-5-6-15(4)8(3)10(13(16)17)11(9)12(15)14(18)19/h7,9,11-12H,5-6H2,1-4H3,(H,16,17)(H,18,19)/t9-,11-,12-,15+/m1/s1
InChIKeyJTFNZXUWPDGIGE-CGEWXTDFSA-N
MW266.34 g/mol
LogP2.79
Rot. Bonds3

About (1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6,8-dicarboxylic acid

(1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6,8-dicarboxylic acid (PubChem CID 71446732) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6,8-dicarboxylic acid.

Molecular Properties

Compound Name(1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6,8-dicarboxylic acid
PubChem CID71446732
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6,8-dicarboxylic acid
SMILESCC1=C(C(=O)O)[C@H]2[C@@H](C(C)C)CC[C@]1(C)[C@H]2C(=O)O
InChIInChI=1S/C15H22O4/c1-7(2)9-5-6-15(4)8(3)10(13(16)17)11(9)12(15)14(18)19/h7,9,11-12H,5-6H2,1-4H3,(H,16,17)(H,18,19)/t9-,11-,12-,15+/m1/s1
InChIKeyJTFNZXUWPDGIGE-CGEWXTDFSA-N
XLogP2.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6,8-dicarboxylic acid?
The IUPAC name of (1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6,8-dicarboxylic acid (CID 71446732) is (1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6,8-dicarboxylic acid.
What is the SMILES notation for (1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6,8-dicarboxylic acid?
The canonical SMILES for (1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6,8-dicarboxylic acid is CC1=C(C(=O)O)[C@H]2[C@@H](C(C)C)CC[C@]1(C)[C@H]2C(=O)O.
What is the InChIKey of (1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6,8-dicarboxylic acid?
The InChIKey is JTFNZXUWPDGIGE-CGEWXTDFSA-N. The full InChI is InChI=1S/C15H22O4/c1-7(2)9-5-6-15(4)8(3)10(13(16)17)11(9)12(15)14(18)19/h7,9,11-12H,5-6H2,1-4H3,(H,16,17)(H,18,19)/t9-,11-,12-,15+/m1/s1.
What are the key properties of (1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6,8-dicarboxylic acid?
(1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6,8-dicarboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6,8-dicarboxylic acid is sourced from PubChem (CID 71446732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).