[(2Z,4E)-2-[(1S,2R,5Z,7S)-2-(acetyloxymethyl)-7-hydroxy-7-methyl-3-methylidenecyclonon-5-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] octadecanoate

C40H68O6 — CID 15765584

IUPAC[(2Z,4E)-2-[(1S,2R,5Z,7S)-2-(acetyloxymethyl)-7-hydroxy-7-methyl-3-methylidenecyclonon-5-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] octadecanoate
SMILESC=C1C/C=C\[C@@](C)(O)CC[C@H](/C(=C/C=C/C(C)(C)O)COC(=O)CCCCCCCCCCCCCCCCC)[C@H]1COC(C)=O
InChIInChI=1S/C40H68O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-38(42)46-31-35(25-23-28-39(4,5)43)36-27-30-40(6,44)29-22-24-33(2)37(36)32-45-34(3)41/h22-23,25,28-29,36-37,43-44H,2,7-21,24,26-27,30-32H2,1,3-6H3/b28-23+,29-22-,35-25+/t36-,37+,40-/m1/s1
InChIKeyZWJCYXNHCAGXEB-RWXUSNJKSA-N
MW644.98 g/mol
LogP9.89
Rot. Bonds23

About [(2Z,4E)-2-[(1S,2R,5Z,7S)-2-(acetyloxymethyl)-7-hydroxy-7-methyl-3-methylidenecyclonon-5-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] octadecanoate

[(2Z,4E)-2-[(1S,2R,5Z,7S)-2-(acetyloxymethyl)-7-hydroxy-7-methyl-3-methylidenecyclonon-5-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] octadecanoate (PubChem CID 15765584) has the molecular formula C40H68O6 and a molecular weight of 644.98 g/mol. Its IUPAC name is [(2Z,4E)-2-[(1S,2R,5Z,7S)-2-(acetyloxymethyl)-7-hydroxy-7-methyl-3-methylidenecyclonon-5-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] octadecanoate.

Molecular Properties

Compound Name[(2Z,4E)-2-[(1S,2R,5Z,7S)-2-(acetyloxymethyl)-7-hydroxy-7-methyl-3-methylidenecyclonon-5-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] octadecanoate
PubChem CID15765584
Molecular FormulaC40H68O6
Molecular Weight644.98 g/mol
Exact Mass644.50
IUPAC Name[(2Z,4E)-2-[(1S,2R,5Z,7S)-2-(acetyloxymethyl)-7-hydroxy-7-methyl-3-methylidenecyclonon-5-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] octadecanoate
SMILESC=C1C/C=C\[C@@](C)(O)CC[C@H](/C(=C/C=C/C(C)(C)O)COC(=O)CCCCCCCCCCCCCCCCC)[C@H]1COC(C)=O
InChIInChI=1S/C40H68O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-38(42)46-31-35(25-23-28-39(4,5)43)36-27-30-40(6,44)29-22-24-33(2)37(36)32-45-34(3)41/h22-23,25,28-29,36-37,43-44H,2,7-21,24,26-27,30-32H2,1,3-6H3/b28-23+,29-22-,35-25+/t36-,37+,40-/m1/s1
InChIKeyZWJCYXNHCAGXEB-RWXUSNJKSA-N
XLogP9.89
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.98
LogP ≤ 59.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2Z,4E)-2-[(1S,2R,5Z,7S)-2-(acetyloxymethyl)-7-hydroxy-7-methyl-3-methylidenecyclonon-5-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] octadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2Z,4E)-2-[(1S,2R,5Z,7S)-2-(acetyloxymethyl)-7-hydroxy-7-methyl-3-methylidenecyclonon-5-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] octadecanoate?
The IUPAC name of [(2Z,4E)-2-[(1S,2R,5Z,7S)-2-(acetyloxymethyl)-7-hydroxy-7-methyl-3-methylidenecyclonon-5-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] octadecanoate (CID 15765584) is [(2Z,4E)-2-[(1S,2R,5Z,7S)-2-(acetyloxymethyl)-7-hydroxy-7-methyl-3-methylidenecyclonon-5-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] octadecanoate.
What is the SMILES notation for [(2Z,4E)-2-[(1S,2R,5Z,7S)-2-(acetyloxymethyl)-7-hydroxy-7-methyl-3-methylidenecyclonon-5-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] octadecanoate?
The canonical SMILES for [(2Z,4E)-2-[(1S,2R,5Z,7S)-2-(acetyloxymethyl)-7-hydroxy-7-methyl-3-methylidenecyclonon-5-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] octadecanoate is C=C1C/C=C\[C@@](C)(O)CC[C@H](/C(=C/C=C/C(C)(C)O)COC(=O)CCCCCCCCCCCCCCCCC)[C@H]1COC(C)=O.
What is the InChIKey of [(2Z,4E)-2-[(1S,2R,5Z,7S)-2-(acetyloxymethyl)-7-hydroxy-7-methyl-3-methylidenecyclonon-5-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] octadecanoate?
The InChIKey is ZWJCYXNHCAGXEB-RWXUSNJKSA-N. The full InChI is InChI=1S/C40H68O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-38(42)46-31-35(25-23-28-39(4,5)43)36-27-30-40(6,44)29-22-24-33(2)37(36)32-45-34(3)41/h22-23,25,28-29,36-37,43-44H,2,7-21,24,26-27,30-32H2,1,3-6H3/b28-23+,29-22-,35-25+/t36-,37+,40-/m1/s1.
What are the key properties of [(2Z,4E)-2-[(1S,2R,5Z,7S)-2-(acetyloxymethyl)-7-hydroxy-7-methyl-3-methylidenecyclonon-5-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] octadecanoate?
[(2Z,4E)-2-[(1S,2R,5Z,7S)-2-(acetyloxymethyl)-7-hydroxy-7-methyl-3-methylidenecyclonon-5-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] octadecanoate has a molecular weight of 644.98 g/mol, XLogP of 9.89, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4E)-2-[(1S,2R,5Z,7S)-2-(acetyloxymethyl)-7-hydroxy-7-methyl-3-methylidenecyclonon-5-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] octadecanoate is sourced from PubChem (CID 15765584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).