methyl 16-deuteriotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate

C18H14O2 — CID 13256641

IUPACmethyl 16-deuteriotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate
SMILES[2H]C1=C(C(=O)OC)C2c3ccccc3C1c1ccccc12
InChIInChI=1S/C18H14O2/c1-20-18(19)16-10-15-11-6-2-4-8-13(11)17(16)14-9-5-3-7-12(14)15/h2-10,15,17H,1H3/i10D
InChIKeyJUWYWJJNDLGYCT-MMIHMFRQSA-N
MW263.31 g/mol
LogP3.38
Rot. Bonds1

About methyl 16-deuteriotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate

methyl 16-deuteriotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate (PubChem CID 13256641) has the molecular formula C18H14O2 and a molecular weight of 263.31 g/mol. Its IUPAC name is methyl 16-deuteriotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate.

Molecular Properties

Compound Namemethyl 16-deuteriotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate
PubChem CID13256641
Molecular FormulaC18H14O2
Molecular Weight263.31 g/mol
Exact Mass263.11
IUPAC Namemethyl 16-deuteriotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate
SMILES[2H]C1=C(C(=O)OC)C2c3ccccc3C1c1ccccc12
InChIInChI=1S/C18H14O2/c1-20-18(19)16-10-15-11-6-2-4-8-13(11)17(16)14-9-5-3-7-12(14)15/h2-10,15,17H,1H3/i10D
InChIKeyJUWYWJJNDLGYCT-MMIHMFRQSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 16-deuteriotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate with MolForge

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Related Compounds

tetramethyl heptacyclo[14.6.2.25,12.02,15.04,13.06,11.017,22]hexacosa-2(15),3,6,8,10,13,17,19,21,23,25-undecaene-23,24,25,26-tetracarboxylate
CID 44725155
dimethyl 4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 703903
methyl 10-cyanotricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaene-9-carboxylate
CID 23243874
dimethyl 13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,11-dicarboxylate
CID 102242359
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl (1S,8R,11R,12R)-11,12-dibenzoyltricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 132961918
methyl 2-hydroxybenzoate;urea
CID 174888687
dimethyl 1-methyl-4-(2-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 758730
methyl 2-(9H-xanthen-9-yl)benzoate
CID 19816670
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610

Frequently Asked Questions

What is the IUPAC name of methyl 16-deuteriotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate?
The IUPAC name of methyl 16-deuteriotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate (CID 13256641) is methyl 16-deuteriotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate.
What is the SMILES notation for methyl 16-deuteriotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate?
The canonical SMILES for methyl 16-deuteriotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate is [2H]C1=C(C(=O)OC)C2c3ccccc3C1c1ccccc12.
What is the InChIKey of methyl 16-deuteriotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate?
The InChIKey is JUWYWJJNDLGYCT-MMIHMFRQSA-N. The full InChI is InChI=1S/C18H14O2/c1-20-18(19)16-10-15-11-6-2-4-8-13(11)17(16)14-9-5-3-7-12(14)15/h2-10,15,17H,1H3/i10D.
What are the key properties of methyl 16-deuteriotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate?
methyl 16-deuteriotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate has a molecular weight of 263.31 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 16-deuteriotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate is sourced from PubChem (CID 13256641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).