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

C22H34O4 — CID 14465597

IUPAC[2-(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)C3)C12
InChIInChI=1S/C22H34O4/c1-14-7-6-9-21(3,4)17-8-10-22(5,20(14)17)18(13-25-15(2)23)16-11-19(24)26-12-16/h16-18,20H,1,6-13H2,2-5H3
InChIKeyYIGCYDWHEWKGPR-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.53
Rot. Bonds4

About [2-(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-(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 14465597) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [2-(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-(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 CID14465597
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[2-(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)C3)C12
InChIInChI=1S/C22H34O4/c1-14-7-6-9-21(3,4)17-8-10-22(5,20(14)17)18(13-25-15(2)23)16-11-19(24)26-12-16/h16-18,20H,1,6-13H2,2-5H3
InChIKeyYIGCYDWHEWKGPR-UHFFFAOYSA-N
XLogP4.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(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

Aplyviolene
CID 10090952
Chelonaplysin C
CID 44567071
[(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
(3,9-dimethyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl) acetate
CID 162996208
Shahamin K
CID 101111080
[(3S,3aR,4S,6aR,9S,9aR,9bR)-3,9-dimethyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] acetate
CID 162996209
methyl 2-[(3R,4R)-4-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-5-oxooxolan-3-yl]acetate
CID 21726191
[8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate
CID 22832207
methyl (1S)-5-methylidene-2'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate
CID 134875429
methyl (1S)-2'-hydroxy-5-methylidenespiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate
CID 134922733
[(8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate
CID 134946663
methyl (1S,3aS,8aR)-2'-hydroxy-5-methylidenespiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate
CID 134996731

Frequently Asked Questions

What is the IUPAC name of [2-(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-(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 14465597) is [2-(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-(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-(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)C3)C12.
What is the InChIKey of [2-(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 YIGCYDWHEWKGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-14-7-6-9-21(3,4)17-8-10-22(5,20(14)17)18(13-25-15(2)23)16-11-19(24)26-12-16/h16-18,20H,1,6-13H2,2-5H3.
What are the key properties of [2-(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-(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 362.51 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(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 14465597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).