[2-(4-acetyloxy-5-oxooxolan-3-yl)-2-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)ethyl] acetate

C24H36O6 — CID 14379774

IUPAC[2-(4-acetyloxy-5-oxooxolan-3-yl)-2-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)ethyl] acetate
SMILESC=C1CCCC(C)(C)C2CCC(C)(C(COC(C)=O)C3COC(=O)C3OC(C)=O)C12
InChIInChI=1S/C24H36O6/c1-14-8-7-10-23(4,5)18-9-11-24(6,20(14)18)19(13-28-15(2)25)17-12-29-22(27)21(17)30-16(3)26/h17-21H,1,7-13H2,2-6H3
InChIKeyQFFIZAQCLHVQCV-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.07
Rot. Bonds5

About [2-(4-acetyloxy-5-oxooxolan-3-yl)-2-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)ethyl] acetate

[2-(4-acetyloxy-5-oxooxolan-3-yl)-2-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)ethyl] acetate (PubChem CID 14379774) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is [2-(4-acetyloxy-5-oxooxolan-3-yl)-2-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)ethyl] acetate.

Molecular Properties

Compound Name[2-(4-acetyloxy-5-oxooxolan-3-yl)-2-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)ethyl] acetate
PubChem CID14379774
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name[2-(4-acetyloxy-5-oxooxolan-3-yl)-2-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)ethyl] acetate
SMILESC=C1CCCC(C)(C)C2CCC(C)(C(COC(C)=O)C3COC(=O)C3OC(C)=O)C12
InChIInChI=1S/C24H36O6/c1-14-8-7-10-23(4,5)18-9-11-24(6,20(14)18)19(13-28-15(2)25)17-12-29-22(27)21(17)30-16(3)26/h17-21H,1,7-13H2,2-6H3
InChIKeyQFFIZAQCLHVQCV-UHFFFAOYSA-N
XLogP4.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(4-acetyloxy-5-oxooxolan-3-yl)-2-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)ethyl] acetate with MolForge

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Related Compounds

[(2R)-2-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-[(3R,4S)-4-acetyloxy-5-oxooxolan-3-yl]ethyl] acetate
CID 14379775
[(3S,4R,5R)-5-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-acetyloxy-2-oxooxan-4-yl]methyl acetate
CID 14164280
Macfarlandin E
CID 22832375
methyl 4-acetyloxy-3-oxo-8-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate
CID 162944785
methyl (1S,4S,5R,6R,8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-4-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate
CID 162944786
12-acetoxy dendrillolide A
CID 162879723
(3R,3aR,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-2-one
CID 101401362
(3S,3aR,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-2-one
CID 101401363
methyl (1S)-5-methylidene-2'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate
CID 134875429
[8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-6-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octan-4-yl] acetate
CID 135021774
methyl (1S,3aS,8aR)-5-methylidene-2'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate
CID 135077558
methyl 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-fluorooxolan-3-yl]acetate
CID 56647044

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyloxy-5-oxooxolan-3-yl)-2-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)ethyl] acetate?
The IUPAC name of [2-(4-acetyloxy-5-oxooxolan-3-yl)-2-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)ethyl] acetate (CID 14379774) is [2-(4-acetyloxy-5-oxooxolan-3-yl)-2-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)ethyl] acetate.
What is the SMILES notation for [2-(4-acetyloxy-5-oxooxolan-3-yl)-2-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)ethyl] acetate?
The canonical SMILES for [2-(4-acetyloxy-5-oxooxolan-3-yl)-2-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)ethyl] acetate is C=C1CCCC(C)(C)C2CCC(C)(C(COC(C)=O)C3COC(=O)C3OC(C)=O)C12.
What is the InChIKey of [2-(4-acetyloxy-5-oxooxolan-3-yl)-2-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)ethyl] acetate?
The InChIKey is QFFIZAQCLHVQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O6/c1-14-8-7-10-23(4,5)18-9-11-24(6,20(14)18)19(13-28-15(2)25)17-12-29-22(27)21(17)30-16(3)26/h17-21H,1,7-13H2,2-6H3.
What are the key properties of [2-(4-acetyloxy-5-oxooxolan-3-yl)-2-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)ethyl] acetate?
[2-(4-acetyloxy-5-oxooxolan-3-yl)-2-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)ethyl] acetate has a molecular weight of 420.55 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyloxy-5-oxooxolan-3-yl)-2-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)ethyl] acetate is sourced from PubChem (CID 14379774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).