(1R,2R,6R,7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylic acid

C12H12O4 — CID 27468962

IUPAC(1R,2R,6R,7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylic acid
SMILESO=C(O)C1=C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2C=C1C(=O)O
InChIInChI=1S/C12H12O4/c13-11(14)6-3-7-5-1-9(8(7)4-6)10(2-5)12(15)16/h2-3,5,7-9H,1,4H2,(H,13,14)(H,15,16)/t5-,7+,8+,9-/m0/s1
InChIKeyHOEKWXIIQMHCRS-HKVUECMASA-N
MW220.22 g/mol
LogP1.29
Rot. Bonds2

About (1R,2R,6R,7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylic acid

(1R,2R,6R,7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylic acid (PubChem CID 27468962) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is (1R,2R,6R,7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2R,6R,7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylic acid
PubChem CID27468962
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name(1R,2R,6R,7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylic acid
SMILESO=C(O)C1=C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2C=C1C(=O)O
InChIInChI=1S/C12H12O4/c13-11(14)6-3-7-5-1-9(8(7)4-6)10(2-5)12(15)16/h2-3,5,7-9H,1,4H2,(H,13,14)(H,15,16)/t5-,7+,8+,9-/m0/s1
InChIKeyHOEKWXIIQMHCRS-HKVUECMASA-N
XLogP1.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylic acid?
The IUPAC name of (1R,2R,6R,7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylic acid (CID 27468962) is (1R,2R,6R,7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylic acid.
What is the SMILES notation for (1R,2R,6R,7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylic acid?
The canonical SMILES for (1R,2R,6R,7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylic acid is O=C(O)C1=C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2C=C1C(=O)O.
What is the InChIKey of (1R,2R,6R,7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylic acid?
The InChIKey is HOEKWXIIQMHCRS-HKVUECMASA-N. The full InChI is InChI=1S/C12H12O4/c13-11(14)6-3-7-5-1-9(8(7)4-6)10(2-5)12(15)16/h2-3,5,7-9H,1,4H2,(H,13,14)(H,15,16)/t5-,7+,8+,9-/m0/s1.
What are the key properties of (1R,2R,6R,7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylic acid?
(1R,2R,6R,7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylic acid has a molecular weight of 220.22 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylic acid is sourced from PubChem (CID 27468962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).