dimethyl (1E,3Z,7Z,11S,12R)-11,12-dihydroxy-11-methyl-4-propan-2-ylcyclotetradeca-1,3,7-triene-1,7-dicarboxylate

C22H34O6 — CID 73350687

IUPACdimethyl (1E,3Z,7Z,11S,12R)-11,12-dihydroxy-11-methyl-4-propan-2-ylcyclotetradeca-1,3,7-triene-1,7-dicarboxylate
SMILESCOC(=O)/C1=C\CC[C@](C)(O)[C@H](O)CC/C(C(=O)OC)=C\C=C(/C(C)C)CC1
InChIInChI=1S/C22H34O6/c1-15(2)16-8-10-17(20(24)27-4)7-6-14-22(3,26)19(23)13-12-18(11-9-16)21(25)28-5/h7,9,11,15,19,23,26H,6,8,10,12-14H2,1-5H3/b16-9-,17-7-,18-11+/t19-,22+/m1/s1
InChIKeyVRJMJUCQLYGVBY-JITFZGDKSA-N
MW394.51 g/mol
LogP3.23
Rot. Bonds3

About dimethyl (1E,3Z,7Z,11S,12R)-11,12-dihydroxy-11-methyl-4-propan-2-ylcyclotetradeca-1,3,7-triene-1,7-dicarboxylate

dimethyl (1E,3Z,7Z,11S,12R)-11,12-dihydroxy-11-methyl-4-propan-2-ylcyclotetradeca-1,3,7-triene-1,7-dicarboxylate (PubChem CID 73350687) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is dimethyl (1E,3Z,7Z,11S,12R)-11,12-dihydroxy-11-methyl-4-propan-2-ylcyclotetradeca-1,3,7-triene-1,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1E,3Z,7Z,11S,12R)-11,12-dihydroxy-11-methyl-4-propan-2-ylcyclotetradeca-1,3,7-triene-1,7-dicarboxylate
PubChem CID73350687
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Namedimethyl (1E,3Z,7Z,11S,12R)-11,12-dihydroxy-11-methyl-4-propan-2-ylcyclotetradeca-1,3,7-triene-1,7-dicarboxylate
SMILESCOC(=O)/C1=C\CC[C@](C)(O)[C@H](O)CC/C(C(=O)OC)=C\C=C(/C(C)C)CC1
InChIInChI=1S/C22H34O6/c1-15(2)16-8-10-17(20(24)27-4)7-6-14-22(3,26)19(23)13-12-18(11-9-16)21(25)28-5/h7,9,11,15,19,23,26H,6,8,10,12-14H2,1-5H3/b16-9-,17-7-,18-11+/t19-,22+/m1/s1
InChIKeyVRJMJUCQLYGVBY-JITFZGDKSA-N
XLogP3.23
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze dimethyl (1E,3Z,7Z,11S,12R)-11,12-dihydroxy-11-methyl-4-propan-2-ylcyclotetradeca-1,3,7-triene-1,7-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1E,3Z,7Z,11S,12R)-11,12-dihydroxy-11-methyl-4-propan-2-ylcyclotetradeca-1,3,7-triene-1,7-dicarboxylate?
The IUPAC name of dimethyl (1E,3Z,7Z,11S,12R)-11,12-dihydroxy-11-methyl-4-propan-2-ylcyclotetradeca-1,3,7-triene-1,7-dicarboxylate (CID 73350687) is dimethyl (1E,3Z,7Z,11S,12R)-11,12-dihydroxy-11-methyl-4-propan-2-ylcyclotetradeca-1,3,7-triene-1,7-dicarboxylate.
What is the SMILES notation for dimethyl (1E,3Z,7Z,11S,12R)-11,12-dihydroxy-11-methyl-4-propan-2-ylcyclotetradeca-1,3,7-triene-1,7-dicarboxylate?
The canonical SMILES for dimethyl (1E,3Z,7Z,11S,12R)-11,12-dihydroxy-11-methyl-4-propan-2-ylcyclotetradeca-1,3,7-triene-1,7-dicarboxylate is COC(=O)/C1=C\CC[C@](C)(O)[C@H](O)CC/C(C(=O)OC)=C\C=C(/C(C)C)CC1.
What is the InChIKey of dimethyl (1E,3Z,7Z,11S,12R)-11,12-dihydroxy-11-methyl-4-propan-2-ylcyclotetradeca-1,3,7-triene-1,7-dicarboxylate?
The InChIKey is VRJMJUCQLYGVBY-JITFZGDKSA-N. The full InChI is InChI=1S/C22H34O6/c1-15(2)16-8-10-17(20(24)27-4)7-6-14-22(3,26)19(23)13-12-18(11-9-16)21(25)28-5/h7,9,11,15,19,23,26H,6,8,10,12-14H2,1-5H3/b16-9-,17-7-,18-11+/t19-,22+/m1/s1.
What are the key properties of dimethyl (1E,3Z,7Z,11S,12R)-11,12-dihydroxy-11-methyl-4-propan-2-ylcyclotetradeca-1,3,7-triene-1,7-dicarboxylate?
dimethyl (1E,3Z,7Z,11S,12R)-11,12-dihydroxy-11-methyl-4-propan-2-ylcyclotetradeca-1,3,7-triene-1,7-dicarboxylate has a molecular weight of 394.51 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1E,3Z,7Z,11S,12R)-11,12-dihydroxy-11-methyl-4-propan-2-ylcyclotetradeca-1,3,7-triene-1,7-dicarboxylate is sourced from PubChem (CID 73350687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).