dimethyl (1Z,5Z,7R,9E,11E,14R)-7-acetyloxy-14-hydroxy-9-methyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1,5-dicarboxylate

C24H34O7 — CID 162920295

IUPACdimethyl (1Z,5Z,7R,9E,11E,14R)-7-acetyloxy-14-hydroxy-9-methyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1,5-dicarboxylate
SMILESCOC(=O)/C1=C\[C@H](OC(C)=O)C/C(C)=C/C=C(/C(C)C)C[C@@H](O)/C(C(=O)OC)=C/CC1
InChIInChI=1S/C24H34O7/c1-15(2)18-11-10-16(3)12-20(31-17(4)25)13-19(23(27)29-5)8-7-9-21(22(26)14-18)24(28)30-6/h9-11,13,15,20,22,26H,7-8,12,14H2,1-6H3/b16-10+,18-11+,19-13-,21-9-/t20-,22-/m1/s1
InChIKeyKBQKZBYGDQCBTJ-NPVOAUDJSA-N
MW434.53 g/mol
LogP3.58
Rot. Bonds4

About dimethyl (1Z,5Z,7R,9E,11E,14R)-7-acetyloxy-14-hydroxy-9-methyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1,5-dicarboxylate

dimethyl (1Z,5Z,7R,9E,11E,14R)-7-acetyloxy-14-hydroxy-9-methyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1,5-dicarboxylate (PubChem CID 162920295) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is dimethyl (1Z,5Z,7R,9E,11E,14R)-7-acetyloxy-14-hydroxy-9-methyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1Z,5Z,7R,9E,11E,14R)-7-acetyloxy-14-hydroxy-9-methyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1,5-dicarboxylate
PubChem CID162920295
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Namedimethyl (1Z,5Z,7R,9E,11E,14R)-7-acetyloxy-14-hydroxy-9-methyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1,5-dicarboxylate
SMILESCOC(=O)/C1=C\[C@H](OC(C)=O)C/C(C)=C/C=C(/C(C)C)C[C@@H](O)/C(C(=O)OC)=C/CC1
InChIInChI=1S/C24H34O7/c1-15(2)18-11-10-16(3)12-20(31-17(4)25)13-19(23(27)29-5)8-7-9-21(22(26)14-18)24(28)30-6/h9-11,13,15,20,22,26H,7-8,12,14H2,1-6H3/b16-10+,18-11+,19-13-,21-9-/t20-,22-/m1/s1
InChIKeyKBQKZBYGDQCBTJ-NPVOAUDJSA-N
XLogP3.58
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl (1Z,5Z,7R,9E,11E,14R)-7-acetyloxy-14-hydroxy-9-methyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1Z,5Z,7R,9E,11E,14R)-7-acetyloxy-14-hydroxy-9-methyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1,5-dicarboxylate?
The IUPAC name of dimethyl (1Z,5Z,7R,9E,11E,14R)-7-acetyloxy-14-hydroxy-9-methyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1,5-dicarboxylate (CID 162920295) is dimethyl (1Z,5Z,7R,9E,11E,14R)-7-acetyloxy-14-hydroxy-9-methyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1,5-dicarboxylate.
What is the SMILES notation for dimethyl (1Z,5Z,7R,9E,11E,14R)-7-acetyloxy-14-hydroxy-9-methyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1,5-dicarboxylate?
The canonical SMILES for dimethyl (1Z,5Z,7R,9E,11E,14R)-7-acetyloxy-14-hydroxy-9-methyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1,5-dicarboxylate is COC(=O)/C1=C\[C@H](OC(C)=O)C/C(C)=C/C=C(/C(C)C)C[C@@H](O)/C(C(=O)OC)=C/CC1.
What is the InChIKey of dimethyl (1Z,5Z,7R,9E,11E,14R)-7-acetyloxy-14-hydroxy-9-methyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1,5-dicarboxylate?
The InChIKey is KBQKZBYGDQCBTJ-NPVOAUDJSA-N. The full InChI is InChI=1S/C24H34O7/c1-15(2)18-11-10-16(3)12-20(31-17(4)25)13-19(23(27)29-5)8-7-9-21(22(26)14-18)24(28)30-6/h9-11,13,15,20,22,26H,7-8,12,14H2,1-6H3/b16-10+,18-11+,19-13-,21-9-/t20-,22-/m1/s1.
What are the key properties of dimethyl (1Z,5Z,7R,9E,11E,14R)-7-acetyloxy-14-hydroxy-9-methyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1,5-dicarboxylate?
dimethyl (1Z,5Z,7R,9E,11E,14R)-7-acetyloxy-14-hydroxy-9-methyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1,5-dicarboxylate has a molecular weight of 434.53 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1Z,5Z,7R,9E,11E,14R)-7-acetyloxy-14-hydroxy-9-methyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1,5-dicarboxylate is sourced from PubChem (CID 162920295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).