dimethyl (1Z,9Z,12E)-14-butyl-13-methoxy-12-methyl-8-phenyl-15-oxatricyclo[6.6.1.02,7]pentadeca-1(14),2,4,6,9,12-hexaene-9,10-dicarboxylate

C30H32O6 — CID 101430316

IUPACdimethyl (1Z,9Z,12E)-14-butyl-13-methoxy-12-methyl-8-phenyl-15-oxatricyclo[6.6.1.02,7]pentadeca-1(14),2,4,6,9,12-hexaene-9,10-dicarboxylate
SMILESCCCCC1=C2/OC(c3ccccc3)(/C(C(=O)OC)=C(/C(=O)OC)C\C(C)=C/1OC)c1ccccc12
InChIInChI=1S/C30H32O6/c1-6-7-15-22-26(33-3)19(2)18-23(28(31)34-4)25(29(32)35-5)30(20-13-9-8-10-14-20)24-17-12-11-16-21(24)27(22)36-30/h8-14,16-17H,6-7,15,18H2,1-5H3/b25-23+,26-19+,27-22-
InChIKeyVRULKORFMADTMP-PSZBRRLCSA-N
MW488.58 g/mol
LogP5.83
Rot. Bonds7

About dimethyl (1Z,9Z,12E)-14-butyl-13-methoxy-12-methyl-8-phenyl-15-oxatricyclo[6.6.1.02,7]pentadeca-1(14),2,4,6,9,12-hexaene-9,10-dicarboxylate

dimethyl (1Z,9Z,12E)-14-butyl-13-methoxy-12-methyl-8-phenyl-15-oxatricyclo[6.6.1.02,7]pentadeca-1(14),2,4,6,9,12-hexaene-9,10-dicarboxylate (PubChem CID 101430316) has the molecular formula C30H32O6 and a molecular weight of 488.58 g/mol. Its IUPAC name is dimethyl (1Z,9Z,12E)-14-butyl-13-methoxy-12-methyl-8-phenyl-15-oxatricyclo[6.6.1.02,7]pentadeca-1(14),2,4,6,9,12-hexaene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1Z,9Z,12E)-14-butyl-13-methoxy-12-methyl-8-phenyl-15-oxatricyclo[6.6.1.02,7]pentadeca-1(14),2,4,6,9,12-hexaene-9,10-dicarboxylate
PubChem CID101430316
Molecular FormulaC30H32O6
Molecular Weight488.58 g/mol
Exact Mass488.22
IUPAC Namedimethyl (1Z,9Z,12E)-14-butyl-13-methoxy-12-methyl-8-phenyl-15-oxatricyclo[6.6.1.02,7]pentadeca-1(14),2,4,6,9,12-hexaene-9,10-dicarboxylate
SMILESCCCCC1=C2/OC(c3ccccc3)(/C(C(=O)OC)=C(/C(=O)OC)C\C(C)=C/1OC)c1ccccc12
InChIInChI=1S/C30H32O6/c1-6-7-15-22-26(33-3)19(2)18-23(28(31)34-4)25(29(32)35-5)30(20-13-9-8-10-14-20)24-17-12-11-16-21(24)27(22)36-30/h8-14,16-17H,6-7,15,18H2,1-5H3/b25-23+,26-19+,27-22-
InChIKeyVRULKORFMADTMP-PSZBRRLCSA-N
XLogP5.83
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (1Z,9Z,12E)-14-butyl-13-methoxy-12-methyl-8-phenyl-15-oxatricyclo[6.6.1.02,7]pentadeca-1(14),2,4,6,9,12-hexaene-9,10-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl (1S,2Z,4S,8E,10E)-9-methoxy-1-phenyl-10-trimethylsilyl-18-oxatetracyclo[9.6.1.04,8.012,17]octadeca-2,8,10,12,14,16-hexaene-2,3-dicarboxylate
CID 177453453
dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 15566984
5-O-ethyl 3-O-methyl 2-amino-3'-oxo-6-propylspiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate
CID 23908070
dimethyl 1-[(Z)-1-(3,4-dihydro-2H-pyran-6-yl)-1-methoxyhex-1-en-2-yl]-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 177498166
dimethyl (1S,8R)-1-(acetyloxymethyl)-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 134869445
dimethyl 4-methoxy-5-oxo-2-phenylfuran-2,3-dicarboxylate
CID 10662400
ethyl (1R,8S)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate
CID 40734135
ethyl (1S,8R)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate
CID 40734136
methyl benzoate;pentane
CID 142510193
3-butyl-2-methyl-1H-indene
CID 15422807
methyl 2-(3-carboxyoxy-2-dodecylphenyl)benzoate
CID 150947943
methyl 2-(2-butylphenoxy)carbonyloxybenzoate
CID 22994750

Frequently Asked Questions

What is the IUPAC name of dimethyl (1Z,9Z,12E)-14-butyl-13-methoxy-12-methyl-8-phenyl-15-oxatricyclo[6.6.1.02,7]pentadeca-1(14),2,4,6,9,12-hexaene-9,10-dicarboxylate?
The IUPAC name of dimethyl (1Z,9Z,12E)-14-butyl-13-methoxy-12-methyl-8-phenyl-15-oxatricyclo[6.6.1.02,7]pentadeca-1(14),2,4,6,9,12-hexaene-9,10-dicarboxylate (CID 101430316) is dimethyl (1Z,9Z,12E)-14-butyl-13-methoxy-12-methyl-8-phenyl-15-oxatricyclo[6.6.1.02,7]pentadeca-1(14),2,4,6,9,12-hexaene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl (1Z,9Z,12E)-14-butyl-13-methoxy-12-methyl-8-phenyl-15-oxatricyclo[6.6.1.02,7]pentadeca-1(14),2,4,6,9,12-hexaene-9,10-dicarboxylate?
The canonical SMILES for dimethyl (1Z,9Z,12E)-14-butyl-13-methoxy-12-methyl-8-phenyl-15-oxatricyclo[6.6.1.02,7]pentadeca-1(14),2,4,6,9,12-hexaene-9,10-dicarboxylate is CCCCC1=C2/OC(c3ccccc3)(/C(C(=O)OC)=C(/C(=O)OC)C\C(C)=C/1OC)c1ccccc12.
What is the InChIKey of dimethyl (1Z,9Z,12E)-14-butyl-13-methoxy-12-methyl-8-phenyl-15-oxatricyclo[6.6.1.02,7]pentadeca-1(14),2,4,6,9,12-hexaene-9,10-dicarboxylate?
The InChIKey is VRULKORFMADTMP-PSZBRRLCSA-N. The full InChI is InChI=1S/C30H32O6/c1-6-7-15-22-26(33-3)19(2)18-23(28(31)34-4)25(29(32)35-5)30(20-13-9-8-10-14-20)24-17-12-11-16-21(24)27(22)36-30/h8-14,16-17H,6-7,15,18H2,1-5H3/b25-23+,26-19+,27-22-.
What are the key properties of dimethyl (1Z,9Z,12E)-14-butyl-13-methoxy-12-methyl-8-phenyl-15-oxatricyclo[6.6.1.02,7]pentadeca-1(14),2,4,6,9,12-hexaene-9,10-dicarboxylate?
dimethyl (1Z,9Z,12E)-14-butyl-13-methoxy-12-methyl-8-phenyl-15-oxatricyclo[6.6.1.02,7]pentadeca-1(14),2,4,6,9,12-hexaene-9,10-dicarboxylate has a molecular weight of 488.58 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1Z,9Z,12E)-14-butyl-13-methoxy-12-methyl-8-phenyl-15-oxatricyclo[6.6.1.02,7]pentadeca-1(14),2,4,6,9,12-hexaene-9,10-dicarboxylate is sourced from PubChem (CID 101430316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).