dimethyl (1S,2Z,4S,8E,10Z)-12-tert-butyl-9-methoxy-14-oxatricyclo[9.2.1.04,8]tetradeca-2,8,10,12-tetraene-2,3-dicarboxylate

C22H28O6 — CID 177391248

IUPACdimethyl (1S,2Z,4S,8E,10Z)-12-tert-butyl-9-methoxy-14-oxatricyclo[9.2.1.04,8]tetradeca-2,8,10,12-tetraene-2,3-dicarboxylate
SMILESCOC(=O)/C1=C(\C(=O)OC)[C@H]2CCC/C2=C(OC)/C=C2\O[C@H]1C=C2C(C)(C)C
InChIInChI=1S/C22H28O6/c1-22(2,3)14-10-17-19(21(24)27-6)18(20(23)26-5)13-9-7-8-12(13)15(25-4)11-16(14)28-17/h10-11,13,17H,7-9H2,1-6H3/b15-12+,16-11+,19-18-/t13-,17-/m0/s1
InChIKeySULJUFDBVKOSCW-IZSKCXAMSA-N
MW388.46 g/mol
LogP3.60
Rot. Bonds3

About dimethyl (1S,2Z,4S,8E,10Z)-12-tert-butyl-9-methoxy-14-oxatricyclo[9.2.1.04,8]tetradeca-2,8,10,12-tetraene-2,3-dicarboxylate

dimethyl (1S,2Z,4S,8E,10Z)-12-tert-butyl-9-methoxy-14-oxatricyclo[9.2.1.04,8]tetradeca-2,8,10,12-tetraene-2,3-dicarboxylate (PubChem CID 177391248) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is dimethyl (1S,2Z,4S,8E,10Z)-12-tert-butyl-9-methoxy-14-oxatricyclo[9.2.1.04,8]tetradeca-2,8,10,12-tetraene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2Z,4S,8E,10Z)-12-tert-butyl-9-methoxy-14-oxatricyclo[9.2.1.04,8]tetradeca-2,8,10,12-tetraene-2,3-dicarboxylate
PubChem CID177391248
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Namedimethyl (1S,2Z,4S,8E,10Z)-12-tert-butyl-9-methoxy-14-oxatricyclo[9.2.1.04,8]tetradeca-2,8,10,12-tetraene-2,3-dicarboxylate
SMILESCOC(=O)/C1=C(\C(=O)OC)[C@H]2CCC/C2=C(OC)/C=C2\O[C@H]1C=C2C(C)(C)C
InChIInChI=1S/C22H28O6/c1-22(2,3)14-10-17-19(21(24)27-6)18(20(23)26-5)13-9-7-8-12(13)15(25-4)11-16(14)28-17/h10-11,13,17H,7-9H2,1-6H3/b15-12+,16-11+,19-18-/t13-,17-/m0/s1
InChIKeySULJUFDBVKOSCW-IZSKCXAMSA-N
XLogP3.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (1S,2Z,4S,8E,10Z)-12-tert-butyl-9-methoxy-14-oxatricyclo[9.2.1.04,8]tetradeca-2,8,10,12-tetraene-2,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2Z,4S,8E,10Z)-12-tert-butyl-9-methoxy-14-oxatricyclo[9.2.1.04,8]tetradeca-2,8,10,12-tetraene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,2Z,4S,8E,10Z)-12-tert-butyl-9-methoxy-14-oxatricyclo[9.2.1.04,8]tetradeca-2,8,10,12-tetraene-2,3-dicarboxylate (CID 177391248) is dimethyl (1S,2Z,4S,8E,10Z)-12-tert-butyl-9-methoxy-14-oxatricyclo[9.2.1.04,8]tetradeca-2,8,10,12-tetraene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2Z,4S,8E,10Z)-12-tert-butyl-9-methoxy-14-oxatricyclo[9.2.1.04,8]tetradeca-2,8,10,12-tetraene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,2Z,4S,8E,10Z)-12-tert-butyl-9-methoxy-14-oxatricyclo[9.2.1.04,8]tetradeca-2,8,10,12-tetraene-2,3-dicarboxylate is COC(=O)/C1=C(\C(=O)OC)[C@H]2CCC/C2=C(OC)/C=C2\O[C@H]1C=C2C(C)(C)C.
What is the InChIKey of dimethyl (1S,2Z,4S,8E,10Z)-12-tert-butyl-9-methoxy-14-oxatricyclo[9.2.1.04,8]tetradeca-2,8,10,12-tetraene-2,3-dicarboxylate?
The InChIKey is SULJUFDBVKOSCW-IZSKCXAMSA-N. The full InChI is InChI=1S/C22H28O6/c1-22(2,3)14-10-17-19(21(24)27-6)18(20(23)26-5)13-9-7-8-12(13)15(25-4)11-16(14)28-17/h10-11,13,17H,7-9H2,1-6H3/b15-12+,16-11+,19-18-/t13-,17-/m0/s1.
What are the key properties of dimethyl (1S,2Z,4S,8E,10Z)-12-tert-butyl-9-methoxy-14-oxatricyclo[9.2.1.04,8]tetradeca-2,8,10,12-tetraene-2,3-dicarboxylate?
dimethyl (1S,2Z,4S,8E,10Z)-12-tert-butyl-9-methoxy-14-oxatricyclo[9.2.1.04,8]tetradeca-2,8,10,12-tetraene-2,3-dicarboxylate has a molecular weight of 388.46 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2Z,4S,8E,10Z)-12-tert-butyl-9-methoxy-14-oxatricyclo[9.2.1.04,8]tetradeca-2,8,10,12-tetraene-2,3-dicarboxylate is sourced from PubChem (CID 177391248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).