dimethyl 1-(1-iodo-2-methylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate

C24H23IO4 — CID 102062827

IUPACdimethyl 1-(1-iodo-2-methylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(C)(C)CI)c3ccccc3C1c1ccccc12
InChIInChI=1S/C24H23IO4/c1-23(2,13-25)24-16-11-7-5-9-14(16)18(15-10-6-8-12-17(15)24)19(21(26)28-3)20(24)22(27)29-4/h5-12,18H,13H2,1-4H3
InChIKeyRIHIPKBGSIBYHR-UHFFFAOYSA-N
MW502.35 g/mol
LogP4.54
Rot. Bonds4

About dimethyl 1-(1-iodo-2-methylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate

dimethyl 1-(1-iodo-2-methylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate (PubChem CID 102062827) has the molecular formula C24H23IO4 and a molecular weight of 502.35 g/mol. Its IUPAC name is dimethyl 1-(1-iodo-2-methylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(1-iodo-2-methylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate
PubChem CID102062827
Molecular FormulaC24H23IO4
Molecular Weight502.35 g/mol
Exact Mass502.06
IUPAC Namedimethyl 1-(1-iodo-2-methylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(C)(C)CI)c3ccccc3C1c1ccccc12
InChIInChI=1S/C24H23IO4/c1-23(2,13-25)24-16-11-7-5-9-14(16)18(15-10-6-8-12-17(15)24)19(21(26)28-3)20(24)22(27)29-4/h5-12,18H,13H2,1-4H3
InChIKeyRIHIPKBGSIBYHR-UHFFFAOYSA-N
XLogP4.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.35
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze dimethyl 1-(1-iodo-2-methylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate with MolForge

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Related Compounds

methyl 16-carbonochloridoyl-1-(2-methyl-1-phenylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15-carboxylate
CID 11730171
dimethyl 1-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate
CID 623667
dimethyl 1-formyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate
CID 12628125
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 (1R,8R)-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 98487675
dimethyl 1-butyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 13448874
dimethyl (1S,8S)-1-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 10040793
dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 15566984
methyl 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)butanoate
CID 59926308
dimethyl (1R,4S,7R,8R)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 10862991
dimethyl 13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,11-dicarboxylate
CID 102242359
methyl 3-[9-[2-[9-(3-methoxy-2-methyl-3-oxopropyl)fluoren-9-yl]ethyl]fluoren-9-yl]-2-methylpropanoate
CID 90136290

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(1-iodo-2-methylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate?
The IUPAC name of dimethyl 1-(1-iodo-2-methylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate (CID 102062827) is dimethyl 1-(1-iodo-2-methylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate.
What is the SMILES notation for dimethyl 1-(1-iodo-2-methylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate?
The canonical SMILES for dimethyl 1-(1-iodo-2-methylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(C(C)(C)CI)c3ccccc3C1c1ccccc12.
What is the InChIKey of dimethyl 1-(1-iodo-2-methylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate?
The InChIKey is RIHIPKBGSIBYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23IO4/c1-23(2,13-25)24-16-11-7-5-9-14(16)18(15-10-6-8-12-17(15)24)19(21(26)28-3)20(24)22(27)29-4/h5-12,18H,13H2,1-4H3.
What are the key properties of dimethyl 1-(1-iodo-2-methylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate?
dimethyl 1-(1-iodo-2-methylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate has a molecular weight of 502.35 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(1-iodo-2-methylpropan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate is sourced from PubChem (CID 102062827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).