dimethyl hexacyclo[9.6.1.11,11.02,10.04,8.012,17]nonadeca-3,8,12,14,16-pentaene-6,6-dicarboxylate

C23H22O4 — CID 101356228

IUPACdimethyl hexacyclo[9.6.1.11,11.02,10.04,8.012,17]nonadeca-3,8,12,14,16-pentaene-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=CC3C(C=C2C1)C12CC3(C1)c1ccccc12
InChIInChI=1S/C23H22O4/c1-26-19(24)21(20(25)27-2)9-13-7-17-18(8-14(13)10-21)23-11-22(17,12-23)15-5-3-4-6-16(15)23/h3-8,17-18H,9-12H2,1-2H3
InChIKeyBBGCGNCEMUFODF-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.21
Rot. Bonds2

About dimethyl hexacyclo[9.6.1.11,11.02,10.04,8.012,17]nonadeca-3,8,12,14,16-pentaene-6,6-dicarboxylate

dimethyl hexacyclo[9.6.1.11,11.02,10.04,8.012,17]nonadeca-3,8,12,14,16-pentaene-6,6-dicarboxylate (PubChem CID 101356228) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is dimethyl hexacyclo[9.6.1.11,11.02,10.04,8.012,17]nonadeca-3,8,12,14,16-pentaene-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl hexacyclo[9.6.1.11,11.02,10.04,8.012,17]nonadeca-3,8,12,14,16-pentaene-6,6-dicarboxylate
PubChem CID101356228
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Namedimethyl hexacyclo[9.6.1.11,11.02,10.04,8.012,17]nonadeca-3,8,12,14,16-pentaene-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=CC3C(C=C2C1)C12CC3(C1)c1ccccc12
InChIInChI=1S/C23H22O4/c1-26-19(24)21(20(25)27-2)9-13-7-17-18(8-14(13)10-21)23-11-22(17,12-23)15-5-3-4-6-16(15)23/h3-8,17-18H,9-12H2,1-2H3
InChIKeyBBGCGNCEMUFODF-UHFFFAOYSA-N
XLogP3.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 102099332
methyl 1-hydroxy-2,3-dihydroindene-1-carboxylate
CID 62213056
cis-methyl (1R,2R)-1-benzamido-2-ethenylcyclopropane-1-carboxylate
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methyl 1,1-dimethyl-6-oxo-6aH-cyclopropa[a]indene-1a-carboxylate
CID 12046332
dimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate
CID 11165142
dimethyl 2-oxo-3-phenyl-5,7-dihydrocyclopenta[d]thiazine-6,6-dicarboxylate
CID 102212996
tetramethyl (8E)-8-(4-chlorophenyl)-5,7,10,12-tetrahydrobenzo[10]annulene-6,6,11,11-tetracarboxylate
CID 101479721
methyl 1-(2-fluorophenyl)cyclobutane-1-carboxylate
CID 75487964
methyl (1R)-1-amino-2,3-dihydroindene-1-carboxylate
CID 67850264
tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 135054695
methyl 2-methyl-1-(2-methylphenyl)cyclopropane-1-carboxylate
CID 116843020

Frequently Asked Questions

What is the IUPAC name of dimethyl hexacyclo[9.6.1.11,11.02,10.04,8.012,17]nonadeca-3,8,12,14,16-pentaene-6,6-dicarboxylate?
The IUPAC name of dimethyl hexacyclo[9.6.1.11,11.02,10.04,8.012,17]nonadeca-3,8,12,14,16-pentaene-6,6-dicarboxylate (CID 101356228) is dimethyl hexacyclo[9.6.1.11,11.02,10.04,8.012,17]nonadeca-3,8,12,14,16-pentaene-6,6-dicarboxylate.
What is the SMILES notation for dimethyl hexacyclo[9.6.1.11,11.02,10.04,8.012,17]nonadeca-3,8,12,14,16-pentaene-6,6-dicarboxylate?
The canonical SMILES for dimethyl hexacyclo[9.6.1.11,11.02,10.04,8.012,17]nonadeca-3,8,12,14,16-pentaene-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=CC3C(C=C2C1)C12CC3(C1)c1ccccc12.
What is the InChIKey of dimethyl hexacyclo[9.6.1.11,11.02,10.04,8.012,17]nonadeca-3,8,12,14,16-pentaene-6,6-dicarboxylate?
The InChIKey is BBGCGNCEMUFODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4/c1-26-19(24)21(20(25)27-2)9-13-7-17-18(8-14(13)10-21)23-11-22(17,12-23)15-5-3-4-6-16(15)23/h3-8,17-18H,9-12H2,1-2H3.
What are the key properties of dimethyl hexacyclo[9.6.1.11,11.02,10.04,8.012,17]nonadeca-3,8,12,14,16-pentaene-6,6-dicarboxylate?
dimethyl hexacyclo[9.6.1.11,11.02,10.04,8.012,17]nonadeca-3,8,12,14,16-pentaene-6,6-dicarboxylate has a molecular weight of 362.43 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl hexacyclo[9.6.1.11,11.02,10.04,8.012,17]nonadeca-3,8,12,14,16-pentaene-6,6-dicarboxylate is sourced from PubChem (CID 101356228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).