(2S,3S,5S,6R)-1-phenylbicyclo[2.2.2]octane-2,3,5,6-tetracarboxylic acid

C18H18O8 — CID 7918753

IUPAC(2S,3S,5S,6R)-1-phenylbicyclo[2.2.2]octane-2,3,5,6-tetracarboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)O)C2CCC1(c1ccccc1)[C@@H](C(=O)O)[C@H]2C(=O)O
InChIInChI=1S/C18H18O8/c19-14(20)10-9-6-7-18(12(10)16(23)24,8-4-2-1-3-5-8)13(17(25)26)11(9)15(21)22/h1-5,9-13H,6-7H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/t9?,10-,11-,12-,13+,18?/m0/s1
InChIKeyAAKFHLIPXMYSBQ-PFMAHKOSSA-N
MW362.33 g/mol
LogP1.15
Rot. Bonds5

About (2S,3S,5S,6R)-1-phenylbicyclo[2.2.2]octane-2,3,5,6-tetracarboxylic acid

(2S,3S,5S,6R)-1-phenylbicyclo[2.2.2]octane-2,3,5,6-tetracarboxylic acid (PubChem CID 7918753) has the molecular formula C18H18O8 and a molecular weight of 362.33 g/mol. Its IUPAC name is (2S,3S,5S,6R)-1-phenylbicyclo[2.2.2]octane-2,3,5,6-tetracarboxylic acid.

Molecular Properties

Compound Name(2S,3S,5S,6R)-1-phenylbicyclo[2.2.2]octane-2,3,5,6-tetracarboxylic acid
PubChem CID7918753
Molecular FormulaC18H18O8
Molecular Weight362.33 g/mol
Exact Mass362.10
IUPAC Name(2S,3S,5S,6R)-1-phenylbicyclo[2.2.2]octane-2,3,5,6-tetracarboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)O)C2CCC1(c1ccccc1)[C@@H](C(=O)O)[C@H]2C(=O)O
InChIInChI=1S/C18H18O8/c19-14(20)10-9-6-7-18(12(10)16(23)24,8-4-2-1-3-5-8)13(17(25)26)11(9)15(21)22/h1-5,9-13H,6-7H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/t9?,10-,11-,12-,13+,18?/m0/s1
InChIKeyAAKFHLIPXMYSBQ-PFMAHKOSSA-N
XLogP1.15
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S,3S,5S,6R)-1-phenylbicyclo[2.2.2]octane-2,3,5,6-tetracarboxylic acid with MolForge

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Related Compounds

(2R,3R,5R,6S)-1-phenylbicyclo[2.2.2]octane-2,3,5,6-tetracarboxylic acid
CID 125115620
(1S,5R,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylic acid
CID 129353718
1-phenylcyclobutane-1,2,3,4-tetracarboxylic acid
CID 139715001
(2R,4R)-1-phenylbicyclo[1.1.0]butane-2,4-dicarboxylic acid
CID 135362082
4-hydroxy-4-phenylcyclohexane-1-carboxylic acid
CID 58909501
(1R,6R)-N'-[(1R)-2,2-diphenylcyclopropanecarbonyl]bicyclo[4.1.0]heptane-7-carbohydrazide
CID 99724415
4-carbamoyl-4-phenylcyclohexane-1-carboxylic acid
CID 115046067
cis-(1R,2S)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid
CID 14915548
4-fluoro-1-phenylcyclohexane-1-carboxylic acid
CID 83853907
1-(1-phenylcyclopropanecarbonyl)pyrrolidine-2-carboxylic acid
CID 43239493
ethyl (1S,5S,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylate
CID 125469612
(1S,2R,4S)-4-methyl-4-phenylcyclohexane-1,2-dicarboxylic acid
CID 46949150

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S,6R)-1-phenylbicyclo[2.2.2]octane-2,3,5,6-tetracarboxylic acid?
The IUPAC name of (2S,3S,5S,6R)-1-phenylbicyclo[2.2.2]octane-2,3,5,6-tetracarboxylic acid (CID 7918753) is (2S,3S,5S,6R)-1-phenylbicyclo[2.2.2]octane-2,3,5,6-tetracarboxylic acid.
What is the SMILES notation for (2S,3S,5S,6R)-1-phenylbicyclo[2.2.2]octane-2,3,5,6-tetracarboxylic acid?
The canonical SMILES for (2S,3S,5S,6R)-1-phenylbicyclo[2.2.2]octane-2,3,5,6-tetracarboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)O)C2CCC1(c1ccccc1)[C@@H](C(=O)O)[C@H]2C(=O)O.
What is the InChIKey of (2S,3S,5S,6R)-1-phenylbicyclo[2.2.2]octane-2,3,5,6-tetracarboxylic acid?
The InChIKey is AAKFHLIPXMYSBQ-PFMAHKOSSA-N. The full InChI is InChI=1S/C18H18O8/c19-14(20)10-9-6-7-18(12(10)16(23)24,8-4-2-1-3-5-8)13(17(25)26)11(9)15(21)22/h1-5,9-13H,6-7H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/t9?,10-,11-,12-,13+,18?/m0/s1.
What are the key properties of (2S,3S,5S,6R)-1-phenylbicyclo[2.2.2]octane-2,3,5,6-tetracarboxylic acid?
(2S,3S,5S,6R)-1-phenylbicyclo[2.2.2]octane-2,3,5,6-tetracarboxylic acid has a molecular weight of 362.33 g/mol, XLogP of 1.15, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S,6R)-1-phenylbicyclo[2.2.2]octane-2,3,5,6-tetracarboxylic acid is sourced from PubChem (CID 7918753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).