(1R,4R,6S,9S)-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene-5,12-dicarboxylic acid

C14H14O4 — CID 98164101

IUPAC(1R,4R,6S,9S)-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene-5,12-dicarboxylic acid
SMILESO=C(O)C1[C@H]2C=C[C@@H]3C(C(=O)O)[C@@H]4C=C[C@@H]1C4C23
InChIInChI=1S/C14H14O4/c15-13(16)11-5-1-2-6-9(5)10-7(11)3-4-8(10)12(6)14(17)18/h1-12H,(H,15,16)(H,17,18)/t5-,6-,7+,8+,9?,10?,11?,12?
InChIKeyIWODBGOLHQAYHC-PHVHJKITSA-N
MW246.26 g/mol
LogP1.25
Rot. Bonds2

About (1R,4R,6S,9S)-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene-5,12-dicarboxylic acid

(1R,4R,6S,9S)-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene-5,12-dicarboxylic acid (PubChem CID 98164101) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (1R,4R,6S,9S)-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene-5,12-dicarboxylic acid.

Molecular Properties

Compound Name(1R,4R,6S,9S)-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene-5,12-dicarboxylic acid
PubChem CID98164101
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(1R,4R,6S,9S)-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene-5,12-dicarboxylic acid
SMILESO=C(O)C1[C@H]2C=C[C@@H]3C(C(=O)O)[C@@H]4C=C[C@@H]1C4C23
InChIInChI=1S/C14H14O4/c15-13(16)11-5-1-2-6-9(5)10-7(11)3-4-8(10)12(6)14(17)18/h1-12H,(H,15,16)(H,17,18)/t5-,6-,7+,8+,9?,10?,11?,12?
InChIKeyIWODBGOLHQAYHC-PHVHJKITSA-N
XLogP1.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,4R,5S,6R,7R,8R,9R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodec-11-ene-5,6-dicarboxylic acid
CID 98556567
(1S,2R,3S,4S)-bicyclo[2.2.0]hex-5-ene-2,3-dicarboxylic acid
CID 98163276
7-hydroxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 20677737
8-(8-carboxytricyclo[4.2.2.02,5]deca-3,9-diene-7-carbonyl)oxycarbonyltricyclo[4.2.2.02,5]deca-3,9-diene-7-carboxylic acid
CID 21139698
(2S,3S,6R,7S,9R,10S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-9,10-dicarboxylic acid
CID 98126501
(1S,4R,7R,8R,9R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylic acid
CID 98556533
(1S,4S,7R,8R,9S,10S)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylic acid
CID 124919821
(5S)-bicyclo[3.1.0]hex-2-ene-6-carboxylic acid
CID 138580530
tetramethyl (1R,2S,3S,4S,5S,6S,7R,8S)-tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylate
CID 129426302
3-iodo-6-methylbicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
CID 167151266
3-(3-carboxy-7-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 118573541
(2R,3R)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid
CID 89358150

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S,9S)-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene-5,12-dicarboxylic acid?
The IUPAC name of (1R,4R,6S,9S)-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene-5,12-dicarboxylic acid (CID 98164101) is (1R,4R,6S,9S)-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene-5,12-dicarboxylic acid.
What is the SMILES notation for (1R,4R,6S,9S)-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene-5,12-dicarboxylic acid?
The canonical SMILES for (1R,4R,6S,9S)-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene-5,12-dicarboxylic acid is O=C(O)C1[C@H]2C=C[C@@H]3C(C(=O)O)[C@@H]4C=C[C@@H]1C4C23.
What is the InChIKey of (1R,4R,6S,9S)-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene-5,12-dicarboxylic acid?
The InChIKey is IWODBGOLHQAYHC-PHVHJKITSA-N. The full InChI is InChI=1S/C14H14O4/c15-13(16)11-5-1-2-6-9(5)10-7(11)3-4-8(10)12(6)14(17)18/h1-12H,(H,15,16)(H,17,18)/t5-,6-,7+,8+,9?,10?,11?,12?.
What are the key properties of (1R,4R,6S,9S)-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene-5,12-dicarboxylic acid?
(1R,4R,6S,9S)-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene-5,12-dicarboxylic acid has a molecular weight of 246.26 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6S,9S)-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene-5,12-dicarboxylic acid is sourced from PubChem (CID 98164101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).