trimethyl 12-cyano-10-hydroxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-9,11,12-tricarboxylate

C19H17NO7 — CID 71676552

IUPACtrimethyl 12-cyano-10-hydroxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-9,11,12-tricarboxylate
SMILESCOC(=O)C1=C(O)C(C(=O)OC)C2c3ccccc3C1C2(C#N)C(=O)OC
InChIInChI=1S/C19H17NO7/c1-25-16(22)11-13-9-6-4-5-7-10(9)14(12(15(11)21)17(23)26-2)19(13,8-20)18(24)27-3/h4-7,11,13-14,21H,1-3H3
InChIKeyUBGCZCPWHWFJNO-UHFFFAOYSA-N
MW371.35 g/mol
LogP1.34
Rot. Bonds3

About trimethyl 12-cyano-10-hydroxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-9,11,12-tricarboxylate

trimethyl 12-cyano-10-hydroxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-9,11,12-tricarboxylate (PubChem CID 71676552) has the molecular formula C19H17NO7 and a molecular weight of 371.35 g/mol. Its IUPAC name is trimethyl 12-cyano-10-hydroxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-9,11,12-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 12-cyano-10-hydroxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-9,11,12-tricarboxylate
PubChem CID71676552
Molecular FormulaC19H17NO7
Molecular Weight371.35 g/mol
Exact Mass371.10
IUPAC Nametrimethyl 12-cyano-10-hydroxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-9,11,12-tricarboxylate
SMILESCOC(=O)C1=C(O)C(C(=O)OC)C2c3ccccc3C1C2(C#N)C(=O)OC
InChIInChI=1S/C19H17NO7/c1-25-16(22)11-13-9-6-4-5-7-10(9)14(12(15(11)21)17(23)26-2)19(13,8-20)18(24)27-3/h4-7,11,13-14,21H,1-3H3
InChIKeyUBGCZCPWHWFJNO-UHFFFAOYSA-N
XLogP1.34
TPSA122.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl (3S,4S,6S)-5,5-dicyano-6-(4-cyanophenyl)-4-(2-fluorophenyl)-2-hydroxycyclohexene-1,3-dicarboxylate
CID 98151234
dimethyl (3R,4S,6R)-5,5-dicyano-2-hydroxy-4-(4-methylphenyl)-6-naphthalen-1-ylcyclohexene-1,3-dicarboxylate
CID 98151221
dimethyl (3R,4R,6R)-5,5-dicyano-4-(4-fluorophenyl)-2-hydroxy-6-phenylcyclohexene-1,3-dicarboxylate
CID 100883085
dimethyl (3S,4S,6R)-5,5-dicyano-6-(4-cyanophenyl)-4-(4-ethoxyphenyl)-2-hydroxycyclohexene-1,3-dicarboxylate
CID 98151236
dimethyl (3R,4S,6R)-5,5-dicyano-4-(4-ethoxyphenyl)-2-hydroxy-6-(4-methylphenyl)cyclohexene-1,3-dicarboxylate
CID 98151217
dimethyl 2,4-bis(4-chlorophenyl)-3-cyano-6-oxopiperidine-3,5-dicarboxylate
CID 139267485
dimethyl 4-(2-cyanophenyl)-6-formyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 57037509
methyl (1S,2R,6S)-2-(4-bromophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate
CID 24795943
tetramethyl (1R,4S,5R,8S)-3,7-dihydroxybicyclo[3.3.1]nona-2,6-diene-2,4,6,8-tetracarboxylate
CID 54688699
methyl 10-cyanotricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene-9-carboxylate
CID 23243874
dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate
CID 134853900
methyl 10-cyanotricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate
CID 23243878

Frequently Asked Questions

What is the IUPAC name of trimethyl 12-cyano-10-hydroxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-9,11,12-tricarboxylate?
The IUPAC name of trimethyl 12-cyano-10-hydroxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-9,11,12-tricarboxylate (CID 71676552) is trimethyl 12-cyano-10-hydroxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-9,11,12-tricarboxylate.
What is the SMILES notation for trimethyl 12-cyano-10-hydroxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-9,11,12-tricarboxylate?
The canonical SMILES for trimethyl 12-cyano-10-hydroxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-9,11,12-tricarboxylate is COC(=O)C1=C(O)C(C(=O)OC)C2c3ccccc3C1C2(C#N)C(=O)OC.
What is the InChIKey of trimethyl 12-cyano-10-hydroxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-9,11,12-tricarboxylate?
The InChIKey is UBGCZCPWHWFJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO7/c1-25-16(22)11-13-9-6-4-5-7-10(9)14(12(15(11)21)17(23)26-2)19(13,8-20)18(24)27-3/h4-7,11,13-14,21H,1-3H3.
What are the key properties of trimethyl 12-cyano-10-hydroxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-9,11,12-tricarboxylate?
trimethyl 12-cyano-10-hydroxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-9,11,12-tricarboxylate has a molecular weight of 371.35 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 12-cyano-10-hydroxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-9,11,12-tricarboxylate is sourced from PubChem (CID 71676552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).