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

C26H36O8 — CID 163035516

IUPACdimethyl (1Z,5Z,7R,9E,11E,14R)-7,14-diacetyloxy-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](OC(C)=O)/C(C(=O)OC)=C/CC1
InChIInChI=1S/C26H36O8/c1-16(2)20-12-11-17(3)13-22(33-18(4)27)14-21(25(29)31-6)9-8-10-23(26(30)32-7)24(15-20)34-19(5)28/h10-12,14,16,22,24H,8-9,13,15H2,1-7H3/b17-11+,20-12+,21-14-,23-10-/t22-,24-/m1/s1
InChIKeyHBXZGJYKFRYIFQ-FJJGKXCBSA-N
MW476.57 g/mol
LogP4.15
Rot. Bonds5

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

dimethyl (1Z,5Z,7R,9E,11E,14R)-7,14-diacetyloxy-9-methyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1,5-dicarboxylate (PubChem CID 163035516) has the molecular formula C26H36O8 and a molecular weight of 476.57 g/mol. Its IUPAC name is dimethyl (1Z,5Z,7R,9E,11E,14R)-7,14-diacetyloxy-9-methyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1Z,5Z,7R,9E,11E,14R)-7,14-diacetyloxy-9-methyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1,5-dicarboxylate
PubChem CID163035516
Molecular FormulaC26H36O8
Molecular Weight476.57 g/mol
Exact Mass476.24
IUPAC Namedimethyl (1Z,5Z,7R,9E,11E,14R)-7,14-diacetyloxy-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](OC(C)=O)/C(C(=O)OC)=C/CC1
InChIInChI=1S/C26H36O8/c1-16(2)20-12-11-17(3)13-22(33-18(4)27)14-21(25(29)31-6)9-8-10-23(26(30)32-7)24(15-20)34-19(5)28/h10-12,14,16,22,24H,8-9,13,15H2,1-7H3/b17-11+,20-12+,21-14-,23-10-/t22-,24-/m1/s1
InChIKeyHBXZGJYKFRYIFQ-FJJGKXCBSA-N
XLogP4.15
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl (1Z,5Z,7R,9E,11E,14R)-7,14-diacetyloxy-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)-7,14-diacetyloxy-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)-7,14-diacetyloxy-9-methyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1,5-dicarboxylate (CID 163035516) is dimethyl (1Z,5Z,7R,9E,11E,14R)-7,14-diacetyloxy-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)-7,14-diacetyloxy-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)-7,14-diacetyloxy-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](OC(C)=O)/C(C(=O)OC)=C/CC1.
What is the InChIKey of dimethyl (1Z,5Z,7R,9E,11E,14R)-7,14-diacetyloxy-9-methyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1,5-dicarboxylate?
The InChIKey is HBXZGJYKFRYIFQ-FJJGKXCBSA-N. The full InChI is InChI=1S/C26H36O8/c1-16(2)20-12-11-17(3)13-22(33-18(4)27)14-21(25(29)31-6)9-8-10-23(26(30)32-7)24(15-20)34-19(5)28/h10-12,14,16,22,24H,8-9,13,15H2,1-7H3/b17-11+,20-12+,21-14-,23-10-/t22-,24-/m1/s1.
What are the key properties of dimethyl (1Z,5Z,7R,9E,11E,14R)-7,14-diacetyloxy-9-methyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1,5-dicarboxylate?
dimethyl (1Z,5Z,7R,9E,11E,14R)-7,14-diacetyloxy-9-methyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1,5-dicarboxylate has a molecular weight of 476.57 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1Z,5Z,7R,9E,11E,14R)-7,14-diacetyloxy-9-methyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1,5-dicarboxylate is sourced from PubChem (CID 163035516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).