17-methoxycarbonylhexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16-carboxylic acid

C23H20O4 — CID 11152606

IUPAC17-methoxycarbonylhexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16-carboxylic acid
SMILESCOC(=O)C12CC34CC1(C(=O)O)CC3(C2)c1ccccc1-c1ccccc14
InChIInChI=1S/C23H20O4/c1-27-19(26)23-12-20-10-22(23,18(24)25)11-21(20,13-23)17-9-5-3-7-15(17)14-6-2-4-8-16(14)20/h2-9H,10-13H2,1H3,(H,24,25)
InChIKeySGJOTLNWZVCSON-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.67
Rot. Bonds2

About 17-methoxycarbonylhexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16-carboxylic acid

17-methoxycarbonylhexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16-carboxylic acid (PubChem CID 11152606) has the molecular formula C23H20O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 17-methoxycarbonylhexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16-carboxylic acid.

Molecular Properties

Compound Name17-methoxycarbonylhexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16-carboxylic acid
PubChem CID11152606
Molecular FormulaC23H20O4
Molecular Weight360.41 g/mol
Exact Mass360.14
IUPAC Name17-methoxycarbonylhexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16-carboxylic acid
SMILESCOC(=O)C12CC34CC1(C(=O)O)CC3(C2)c1ccccc1-c1ccccc14
InChIInChI=1S/C23H20O4/c1-27-19(26)23-12-20-10-22(23,18(24)25)11-21(20,13-23)17-9-5-3-7-15(17)14-6-2-4-8-16(14)20/h2-9H,10-13H2,1H3,(H,24,25)
InChIKeySGJOTLNWZVCSON-UHFFFAOYSA-N
XLogP3.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 17-methoxycarbonylhexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16-carboxylic acid with MolForge

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Related Compounds

methyl 3-(2-fluorophenyl)bicyclo[1.1.0]butane-1-carboxylate
CID 164584289
(3S,7R)-5-methoxycarbonyl-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylic acid
CID 10900684
methyl 6-phenyltricyclo[4.1.0.01,3]heptane-3-carboxylate
CID 178096692
methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate
CID 12031311
dimethyl 3-oxo-2H-isoindole-1,1-dicarboxylate
CID 125471809
methyl 9-(9-ethylfluoren-9-yl)fluorene-9-carboxylate
CID 129253051
2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-9-hydroxyfluorene-9-carboxylate
CID 23205823
5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid
CID 23423440
methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate
CID 12586517
methyl 9-(ethoxymethyl)fluorene-9-carboxylate
CID 90407926
dimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate
CID 102099332
16,17-diiodohexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene
CID 11398112

Frequently Asked Questions

What is the IUPAC name of 17-methoxycarbonylhexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16-carboxylic acid?
The IUPAC name of 17-methoxycarbonylhexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16-carboxylic acid (CID 11152606) is 17-methoxycarbonylhexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16-carboxylic acid.
What is the SMILES notation for 17-methoxycarbonylhexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16-carboxylic acid?
The canonical SMILES for 17-methoxycarbonylhexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16-carboxylic acid is COC(=O)C12CC34CC1(C(=O)O)CC3(C2)c1ccccc1-c1ccccc14.
What is the InChIKey of 17-methoxycarbonylhexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16-carboxylic acid?
The InChIKey is SGJOTLNWZVCSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O4/c1-27-19(26)23-12-20-10-22(23,18(24)25)11-21(20,13-23)17-9-5-3-7-15(17)14-6-2-4-8-16(14)20/h2-9H,10-13H2,1H3,(H,24,25).
What are the key properties of 17-methoxycarbonylhexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16-carboxylic acid?
17-methoxycarbonylhexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16-carboxylic acid has a molecular weight of 360.41 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxycarbonylhexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16-carboxylic acid is sourced from PubChem (CID 11152606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).