dimethyl 9-oxahexacyclo[8.6.0.02,12.03,8.011,13.014,16]hexadeca-3,5,7-triene-10,11-dicarboxylate

C19H18O5 — CID 101125202

IUPACdimethyl 9-oxahexacyclo[8.6.0.02,12.03,8.011,13.014,16]hexadeca-3,5,7-triene-10,11-dicarboxylate
SMILESCOC(=O)C12Oc3ccccc3C3C1C1CC1C1C3C12C(=O)OC
InChIInChI=1S/C19H18O5/c1-22-16(20)18-14-10-7-9(10)13-12(15(14)18)8-5-3-4-6-11(8)24-19(13,18)17(21)23-2/h3-6,9-10,12-15H,7H2,1-2H3
InChIKeySWEANEPATCUIHK-UHFFFAOYSA-N
MW326.35 g/mol
LogP1.76
Rot. Bonds2

About dimethyl 9-oxahexacyclo[8.6.0.02,12.03,8.011,13.014,16]hexadeca-3,5,7-triene-10,11-dicarboxylate

dimethyl 9-oxahexacyclo[8.6.0.02,12.03,8.011,13.014,16]hexadeca-3,5,7-triene-10,11-dicarboxylate (PubChem CID 101125202) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is dimethyl 9-oxahexacyclo[8.6.0.02,12.03,8.011,13.014,16]hexadeca-3,5,7-triene-10,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl 9-oxahexacyclo[8.6.0.02,12.03,8.011,13.014,16]hexadeca-3,5,7-triene-10,11-dicarboxylate
PubChem CID101125202
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Namedimethyl 9-oxahexacyclo[8.6.0.02,12.03,8.011,13.014,16]hexadeca-3,5,7-triene-10,11-dicarboxylate
SMILESCOC(=O)C12Oc3ccccc3C3C1C1CC1C1C3C12C(=O)OC
InChIInChI=1S/C19H18O5/c1-22-16(20)18-14-10-7-9(10)13-12(15(14)18)8-5-3-4-6-11(8)24-19(13,18)17(21)23-2/h3-6,9-10,12-15H,7H2,1-2H3
InChIKeySWEANEPATCUIHK-UHFFFAOYSA-N
XLogP1.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl 9-oxahexacyclo[8.6.0.02,12.03,8.011,13.014,16]hexadeca-3,5,7-triene-10,11-dicarboxylate with MolForge

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Related Compounds

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CID 101464223
methyl (2S,3R)-3-anilino-2-(4-fluorophenyl)-3H-1-benzofuran-2-carboxylate
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methyl 4-oxo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-2-carboxylate
CID 102261064
dimethyl (1R,2S,3R,4R,5S,7R,8S,9S,10R,11S)-14,16-dimethoxy-6-oxa-13,15-diazaoctacyclo[9.6.6.13,9.02,10.04,8.05,7.012,17.018,23]tetracosa-12(17),13,15,18,20,22-hexaene-5,7-dicarboxylate
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methyl 2,2-diphenyl-2aH-oxeto[2,3-b][1]benzofuran-7a-carboxylate
CID 91726916
methyl 5-aminopentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate;hydrochloride
CID 13147072
methyl (4R,5R)-5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene-4-carboxylate
CID 102515751
methyl (3S)-spiro[3H-1-benzofuran-2,1'-cyclohexane]-3-carboxylate
CID 135058831
tetramethyl (2R,3R,4R,5S,7R,8S,9S,10S,12R,13R,14R,15S,17R,18S,19S,20S)-6,16-dioxadecacyclo[9.9.1.13,9.113,19.02,10.04,8.05,7.012,20.014,18.015,17]tricosane-5,7,15,17-tetracarboxylate
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methyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate
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dimethyl 9-methyl-9-azapentacyclo[8.5.0.02,12.03,8.011,13]pentadeca-3,5,7-triene-10,11-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of dimethyl 9-oxahexacyclo[8.6.0.02,12.03,8.011,13.014,16]hexadeca-3,5,7-triene-10,11-dicarboxylate?
The IUPAC name of dimethyl 9-oxahexacyclo[8.6.0.02,12.03,8.011,13.014,16]hexadeca-3,5,7-triene-10,11-dicarboxylate (CID 101125202) is dimethyl 9-oxahexacyclo[8.6.0.02,12.03,8.011,13.014,16]hexadeca-3,5,7-triene-10,11-dicarboxylate.
What is the SMILES notation for dimethyl 9-oxahexacyclo[8.6.0.02,12.03,8.011,13.014,16]hexadeca-3,5,7-triene-10,11-dicarboxylate?
The canonical SMILES for dimethyl 9-oxahexacyclo[8.6.0.02,12.03,8.011,13.014,16]hexadeca-3,5,7-triene-10,11-dicarboxylate is COC(=O)C12Oc3ccccc3C3C1C1CC1C1C3C12C(=O)OC.
What is the InChIKey of dimethyl 9-oxahexacyclo[8.6.0.02,12.03,8.011,13.014,16]hexadeca-3,5,7-triene-10,11-dicarboxylate?
The InChIKey is SWEANEPATCUIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c1-22-16(20)18-14-10-7-9(10)13-12(15(14)18)8-5-3-4-6-11(8)24-19(13,18)17(21)23-2/h3-6,9-10,12-15H,7H2,1-2H3.
What are the key properties of dimethyl 9-oxahexacyclo[8.6.0.02,12.03,8.011,13.014,16]hexadeca-3,5,7-triene-10,11-dicarboxylate?
dimethyl 9-oxahexacyclo[8.6.0.02,12.03,8.011,13.014,16]hexadeca-3,5,7-triene-10,11-dicarboxylate has a molecular weight of 326.35 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 9-oxahexacyclo[8.6.0.02,12.03,8.011,13.014,16]hexadeca-3,5,7-triene-10,11-dicarboxylate is sourced from PubChem (CID 101125202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).