(2S,3S,6R,7S,9R,10S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-9,10-dicarboxylic acid

C12H12O4 — CID 98126501

IUPAC(2S,3S,6R,7S,9R,10S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-9,10-dicarboxylic acid
SMILESO=C(O)[C@@H]1C2[C@H]3C4C5[C@@H]3C([C@H]5[C@H]42)[C@@H]1C(=O)O
InChIInChI=1S/C12H12O4/c13-11(14)9-7-3-1-2-5(3)8(6(2)4(1)7)10(9)12(15)16/h1-10H,(H,13,14)(H,15,16)/t1?,2?,3-,4-,5-,6+,7?,8?,9+,10-/m0/s1
InChIKeyHKTHEHBLXCRTRN-ZOCRZFAVSA-N
MW220.22 g/mol
LogP0.39
Rot. Bonds2

About (2S,3S,6R,7S,9R,10S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-9,10-dicarboxylic acid

(2S,3S,6R,7S,9R,10S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-9,10-dicarboxylic acid (PubChem CID 98126501) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is (2S,3S,6R,7S,9R,10S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-9,10-dicarboxylic acid.

Molecular Properties

Compound Name(2S,3S,6R,7S,9R,10S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-9,10-dicarboxylic acid
PubChem CID98126501
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name(2S,3S,6R,7S,9R,10S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-9,10-dicarboxylic acid
SMILESO=C(O)[C@@H]1C2[C@H]3C4C5[C@@H]3C([C@H]5[C@H]42)[C@@H]1C(=O)O
InChIInChI=1S/C12H12O4/c13-11(14)9-7-3-1-2-5(3)8(6(2)4(1)7)10(9)12(15)16/h1-10H,(H,13,14)(H,15,16)/t1?,2?,3-,4-,5-,6+,7?,8?,9+,10-/m0/s1
InChIKeyHKTHEHBLXCRTRN-ZOCRZFAVSA-N
XLogP0.39
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 ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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
(9S,10R)-10-aminopentacyclo[4.4.0.02,4.03,8.05,7]decane-9-carboxylic acid
CID 140602798
(1R,4R,6S,9S)-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene-5,12-dicarboxylic acid
CID 98164101
2,4-dimethylcyclobutane-1,3-dicarboxylic acid
CID 123455238
bicyclo[3.2.1]octane-8-carboxylic acid
CID 69144548
(2S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
CID 134081589
(1R,4S)-bicyclo[2.1.0]pentane-5-carboxylic acid
CID 55300069
(1S,2R,3S,4S)-bicyclo[2.2.0]hex-5-ene-2,3-dicarboxylic acid
CID 98163276
5-methylcyclopentane-1,2,3,4-tetracarboxylic acid
CID 20514196
(1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
CID 98557571
(1R,2R,3S,5R,6R,8R,9R,10S)-pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylic acid
CID 98126024
(1S,3R,6R)-tricyclo[2.2.1.02,6]heptane-3-carboxylic acid
CID 55300462

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R,7S,9R,10S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-9,10-dicarboxylic acid?
The IUPAC name of (2S,3S,6R,7S,9R,10S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-9,10-dicarboxylic acid (CID 98126501) is (2S,3S,6R,7S,9R,10S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-9,10-dicarboxylic acid.
What is the SMILES notation for (2S,3S,6R,7S,9R,10S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-9,10-dicarboxylic acid?
The canonical SMILES for (2S,3S,6R,7S,9R,10S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-9,10-dicarboxylic acid is O=C(O)[C@@H]1C2[C@H]3C4C5[C@@H]3C([C@H]5[C@H]42)[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S,6R,7S,9R,10S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-9,10-dicarboxylic acid?
The InChIKey is HKTHEHBLXCRTRN-ZOCRZFAVSA-N. The full InChI is InChI=1S/C12H12O4/c13-11(14)9-7-3-1-2-5(3)8(6(2)4(1)7)10(9)12(15)16/h1-10H,(H,13,14)(H,15,16)/t1?,2?,3-,4-,5-,6+,7?,8?,9+,10-/m0/s1.
What are the key properties of (2S,3S,6R,7S,9R,10S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-9,10-dicarboxylic acid?
(2S,3S,6R,7S,9R,10S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-9,10-dicarboxylic acid has a molecular weight of 220.22 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6R,7S,9R,10S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-9,10-dicarboxylic acid is sourced from PubChem (CID 98126501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).