(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

C14H14O4 — CID 98556567

IUPAC(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
SMILESO=C(O)[C@@H]1[C@H](C(=O)O)[C@H]2C3C4[C@H]5C=C[C@@H]4[C@@H]2[C@@H]5[C@H]31
InChIInChI=1S/C14H14O4/c15-13(16)11-9-6-3-1-2-4-5(3)8(9)10(7(4)6)12(11)14(17)18/h1-12H,(H,15,16)(H,17,18)/t3-,4+,5?,6-,7-,8?,9-,10-,11+,12-/m1/s1
InChIKeyZHCNKKDSTWLNKY-CISARSAPSA-N
MW246.26 g/mol
LogP0.94
Rot. Bonds2

About (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

(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 (PubChem CID 98556567) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98556567
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(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
SMILESO=C(O)[C@@H]1[C@H](C(=O)O)[C@H]2C3C4[C@H]5C=C[C@@H]4[C@@H]2[C@@H]5[C@H]31
InChIInChI=1S/C14H14O4/c15-13(16)11-9-6-3-1-2-4-5(3)8(9)10(7(4)6)12(11)14(17)18/h1-12H,(H,15,16)(H,17,18)/t3-,4+,5?,6-,7-,8?,9-,10-,11+,12-/m1/s1
InChIKeyZHCNKKDSTWLNKY-CISARSAPSA-N
XLogP0.94
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 ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1R,4R,6S,9S)-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene-5,12-dicarboxylic acid
CID 98164101
(2S,3S,6R,7S,9R,10S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-9,10-dicarboxylic acid
CID 98126501
(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
(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
(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
(9S,10R)-10-aminopentacyclo[4.4.0.02,4.03,8.05,7]decane-9-carboxylic acid
CID 140602798
2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16S)-9-(carboxymethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetic acid
CID 124780057
(3R,12S,18R,25R)-undecacyclo[14.10.2.26,10.220,24.02,15.03,12.04,11.05,7.017,26.018,25.019,21]dotriaconta-8,13,22,27,29,31-hexaene
CID 101488483
tetracyclo[5.4.0.02,11.03,6]undeca-4,9-dien-8-ol
CID 130151122
(5S)-bicyclo[3.1.0]hex-2-ene-6-carboxylic acid
CID 138580530

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@@H]1[C@H](C(=O)O)[C@H]2C3C4[C@H]5C=C[C@@H]4[C@@H]2[C@@H]5[C@H]31.
What is the InChIKey of (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?
The InChIKey is ZHCNKKDSTWLNKY-CISARSAPSA-N. The full InChI is InChI=1S/C14H14O4/c15-13(16)11-9-6-3-1-2-4-5(3)8(9)10(7(4)6)12(11)14(17)18/h1-12H,(H,15,16)(H,17,18)/t3-,4+,5?,6-,7-,8?,9-,10-,11+,12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 246.26 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98556567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).