[(2E,4E)-2-[(1S,4E,9R)-9-(dimethoxymethyl)-4-methyl-8-methylidenecyclonon-4-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] acetate

C24H38O5 — CID 23655343

IUPAC[(2E,4E)-2-[(1S,4E,9R)-9-(dimethoxymethyl)-4-methyl-8-methylidenecyclonon-4-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] acetate
SMILESC=C1CC/C=C(\C)CC[C@H](/C(=C\C=C\C(C)(C)O)COC(C)=O)[C@H]1C(OC)OC
InChIInChI=1S/C24H38O5/c1-17-10-8-11-18(2)22(23(27-6)28-7)21(14-13-17)20(16-29-19(3)25)12-9-15-24(4,5)26/h9-10,12,15,21-23,26H,2,8,11,13-14,16H2,1,3-7H3/b15-9+,17-10+,20-12-/t21-,22+/m1/s1
InChIKeyKHKOVGVTSNVTGM-WTGQBYQXSA-N
MW406.56 g/mol
LogP4.73
Rot. Bonds8

About [(2E,4E)-2-[(1S,4E,9R)-9-(dimethoxymethyl)-4-methyl-8-methylidenecyclonon-4-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] acetate

[(2E,4E)-2-[(1S,4E,9R)-9-(dimethoxymethyl)-4-methyl-8-methylidenecyclonon-4-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] acetate (PubChem CID 23655343) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is [(2E,4E)-2-[(1S,4E,9R)-9-(dimethoxymethyl)-4-methyl-8-methylidenecyclonon-4-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] acetate.

Molecular Properties

Compound Name[(2E,4E)-2-[(1S,4E,9R)-9-(dimethoxymethyl)-4-methyl-8-methylidenecyclonon-4-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] acetate
PubChem CID23655343
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name[(2E,4E)-2-[(1S,4E,9R)-9-(dimethoxymethyl)-4-methyl-8-methylidenecyclonon-4-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] acetate
SMILESC=C1CC/C=C(\C)CC[C@H](/C(=C\C=C\C(C)(C)O)COC(C)=O)[C@H]1C(OC)OC
InChIInChI=1S/C24H38O5/c1-17-10-8-11-18(2)22(23(27-6)28-7)21(14-13-17)20(16-29-19(3)25)12-9-15-24(4,5)26/h9-10,12,15,21-23,26H,2,8,11,13-14,16H2,1,3-7H3/b15-9+,17-10+,20-12-/t21-,22+/m1/s1
InChIKeyKHKOVGVTSNVTGM-WTGQBYQXSA-N
XLogP4.73
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-2-[(1S,4E,9R)-9-(dimethoxymethyl)-4-methyl-8-methylidenecyclonon-4-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] acetate?
The IUPAC name of [(2E,4E)-2-[(1S,4E,9R)-9-(dimethoxymethyl)-4-methyl-8-methylidenecyclonon-4-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] acetate (CID 23655343) is [(2E,4E)-2-[(1S,4E,9R)-9-(dimethoxymethyl)-4-methyl-8-methylidenecyclonon-4-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] acetate.
What is the SMILES notation for [(2E,4E)-2-[(1S,4E,9R)-9-(dimethoxymethyl)-4-methyl-8-methylidenecyclonon-4-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] acetate?
The canonical SMILES for [(2E,4E)-2-[(1S,4E,9R)-9-(dimethoxymethyl)-4-methyl-8-methylidenecyclonon-4-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] acetate is C=C1CC/C=C(\C)CC[C@H](/C(=C\C=C\C(C)(C)O)COC(C)=O)[C@H]1C(OC)OC.
What is the InChIKey of [(2E,4E)-2-[(1S,4E,9R)-9-(dimethoxymethyl)-4-methyl-8-methylidenecyclonon-4-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] acetate?
The InChIKey is KHKOVGVTSNVTGM-WTGQBYQXSA-N. The full InChI is InChI=1S/C24H38O5/c1-17-10-8-11-18(2)22(23(27-6)28-7)21(14-13-17)20(16-29-19(3)25)12-9-15-24(4,5)26/h9-10,12,15,21-23,26H,2,8,11,13-14,16H2,1,3-7H3/b15-9+,17-10+,20-12-/t21-,22+/m1/s1.
What are the key properties of [(2E,4E)-2-[(1S,4E,9R)-9-(dimethoxymethyl)-4-methyl-8-methylidenecyclonon-4-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] acetate?
[(2E,4E)-2-[(1S,4E,9R)-9-(dimethoxymethyl)-4-methyl-8-methylidenecyclonon-4-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] acetate has a molecular weight of 406.56 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-2-[(1S,4E,9R)-9-(dimethoxymethyl)-4-methyl-8-methylidenecyclonon-4-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] acetate is sourced from PubChem (CID 23655343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).