(1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid

C12H16O4 — CID 98557571

IUPAC(1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
SMILESO=C(O)C1[C@H]2CC[C@H]1[C@@H]1CC[C@@H]2C1C(=O)O
InChIInChI=1S/C12H16O4/c13-11(14)9-5-1-2-6(9)8-4-3-7(5)10(8)12(15)16/h5-10H,1-4H2,(H,13,14)(H,15,16)/t5-,6-,7-,8-,9?,10?/m0/s1
InChIKeyOPIRQTIRXFXKOA-JTJBYKHLSA-N
MW224.26 g/mol
LogP1.45
Rot. Bonds2

About (1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid

(1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid (PubChem CID 98557571) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
PubChem CID98557571
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
SMILESO=C(O)C1[C@H]2CC[C@H]1[C@@H]1CC[C@@H]2C1C(=O)O
InChIInChI=1S/C12H16O4/c13-11(14)9-5-1-2-6(9)8-4-3-7(5)10(8)12(15)16/h5-10H,1-4H2,(H,13,14)(H,15,16)/t5-,6-,7-,8-,9?,10?/m0/s1
InChIKeyOPIRQTIRXFXKOA-JTJBYKHLSA-N
XLogP1.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,4S)-bicyclo[2.1.0]pentane-5-carboxylic acid
CID 55300069
(2S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
CID 134081589
(1R,2S,6R,7S)-tricyclo[5.2.1.02,6]decane-10-carboxylic acid
CID 131113488
(1R,4R,5R,6R,9E,13S,14S)-tricyclo[11.1.0.04,6]tetradec-9-ene-5,14-dicarboxylic acid
CID 51412344
(1S,4R,6R,9S)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxylic acid
CID 51665068
(1R,4R,6S,9S)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxylic acid
CID 99950433
4-azabicyclo[5.1.0]octane-8-carboxylic acid
CID 82416387
(4E)-bicyclo[6.1.0]non-4-ene-9-carboxylic acid
CID 89147518
(4Z,8E)-bicyclo[10.1.0]trideca-4,8-diene-13-carboxylic acid
CID 5337761
5,6-diformylbicyclo[2.2.2]octane-2,3-dicarboxylic acid
CID 140639193
4-hydroxybicyclo[1.1.1]pentane-2-carboxylic acid
CID 171036181
(1R,2S,5S,6R)-2-aminobicyclo[3.1.0]hexane-6-carboxylic acid
CID 170915271

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid?
The IUPAC name of (1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid (CID 98557571) is (1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid.
What is the SMILES notation for (1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid?
The canonical SMILES for (1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid is O=C(O)C1[C@H]2CC[C@H]1[C@@H]1CC[C@@H]2C1C(=O)O.
What is the InChIKey of (1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid?
The InChIKey is OPIRQTIRXFXKOA-JTJBYKHLSA-N. The full InChI is InChI=1S/C12H16O4/c13-11(14)9-5-1-2-6(9)8-4-3-7(5)10(8)12(15)16/h5-10H,1-4H2,(H,13,14)(H,15,16)/t5-,6-,7-,8-,9?,10?/m0/s1.
What are the key properties of (1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid?
(1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid is sourced from PubChem (CID 98557571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).