(1S,8S)-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarboxylic acid

C22H14O4 — CID 102582744

IUPAC(1S,8S)-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@H]1c3ccccc3[C@@H]2c2cc(C(=O)O)ccc21
InChIInChI=1S/C22H14O4/c23-21(24)11-6-8-16-17(9-11)19-13-3-1-2-4-14(13)20(16)18-10-12(22(25)26)5-7-15(18)19/h1-10,19-20H,(H,23,24)(H,25,26)/t19-,20-/m0/s1
InChIKeyBXGQMZXASXLLBH-PMACEKPBSA-N
MW342.35 g/mol
LogP4.07
Rot. Bonds2

About (1S,8S)-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarboxylic acid

(1S,8S)-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarboxylic acid (PubChem CID 102582744) has the molecular formula C22H14O4 and a molecular weight of 342.35 g/mol. Its IUPAC name is (1S,8S)-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarboxylic acid.

Molecular Properties

Compound Name(1S,8S)-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarboxylic acid
PubChem CID102582744
Molecular FormulaC22H14O4
Molecular Weight342.35 g/mol
Exact Mass342.09
IUPAC Name(1S,8S)-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@H]1c3ccccc3[C@@H]2c2cc(C(=O)O)ccc21
InChIInChI=1S/C22H14O4/c23-21(24)11-6-8-16-17(9-11)19-13-3-1-2-4-14(13)20(16)18-10-12(22(25)26)5-7-15(18)19/h1-10,19-20H,(H,23,24)(H,25,26)/t19-,20-/m0/s1
InChIKeyBXGQMZXASXLLBH-PMACEKPBSA-N
XLogP4.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,8S)-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarboxylic acid with MolForge

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Related Compounds

(1R,8R)-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarboxylic acid
CID 101172499
heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23,25,27-dodecaene-5,13,19-tricarboxylic acid
CID 132821383
pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carboxamide
CID 2826750
(1R,2S,9R,10S)-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene-5,14-dicarboxylic acid
CID 11597449
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
(1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylic acid
CID 124564050
9-amino-5-methyl-9H-fluorene-2-carboxylic acid
CID 82578547
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
CID 139146863
CID 139146863
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729

Frequently Asked Questions

What is the IUPAC name of (1S,8S)-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarboxylic acid?
The IUPAC name of (1S,8S)-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarboxylic acid (CID 102582744) is (1S,8S)-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarboxylic acid.
What is the SMILES notation for (1S,8S)-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarboxylic acid?
The canonical SMILES for (1S,8S)-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarboxylic acid is O=C(O)c1ccc2c(c1)[C@H]1c3ccccc3[C@@H]2c2cc(C(=O)O)ccc21.
What is the InChIKey of (1S,8S)-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarboxylic acid?
The InChIKey is BXGQMZXASXLLBH-PMACEKPBSA-N. The full InChI is InChI=1S/C22H14O4/c23-21(24)11-6-8-16-17(9-11)19-13-3-1-2-4-14(13)20(16)18-10-12(22(25)26)5-7-15(18)19/h1-10,19-20H,(H,23,24)(H,25,26)/t19-,20-/m0/s1.
What are the key properties of (1S,8S)-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarboxylic acid?
(1S,8S)-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarboxylic acid has a molecular weight of 342.35 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarboxylic acid is sourced from PubChem (CID 102582744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).