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

C21H32O4 — CID 74052369

IUPACmethyl 2-[5-oxo-4-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)oxolan-3-yl]acetate
SMILESC=C1CCCC(C)(C)C2CCC(C)(C3C(=O)OCC3CC(=O)OC)C12
InChIInChI=1S/C21H32O4/c1-13-7-6-9-20(2,3)15-8-10-21(4,17(13)15)18-14(11-16(22)24-5)12-25-19(18)23/h14-15,17-18H,1,6-12H2,2-5H3
InChIKeyDLIVTIVVWVJJOU-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.14
Rot. Bonds3

About methyl 2-[5-oxo-4-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)oxolan-3-yl]acetate

methyl 2-[5-oxo-4-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)oxolan-3-yl]acetate (PubChem CID 74052369) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is methyl 2-[5-oxo-4-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)oxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-oxo-4-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)oxolan-3-yl]acetate
PubChem CID74052369
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namemethyl 2-[5-oxo-4-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)oxolan-3-yl]acetate
SMILESC=C1CCCC(C)(C)C2CCC(C)(C3C(=O)OCC3CC(=O)OC)C12
InChIInChI=1S/C21H32O4/c1-13-7-6-9-20(2,3)15-8-10-21(4,17(13)15)18-14(11-16(22)24-5)12-25-19(18)23/h14-15,17-18H,1,6-12H2,2-5H3
InChIKeyDLIVTIVVWVJJOU-UHFFFAOYSA-N
XLogP4.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[5-oxo-4-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)oxolan-3-yl]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
Shahamin K
CID 101111080
methyl (3aS,3bS,6aS,7aS)-5-methylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate
CID 10585882
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
methyl (1S,3aS,8aR)-5-methylidene-2'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate
CID 135077558

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-oxo-4-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)oxolan-3-yl]acetate?
The IUPAC name of methyl 2-[5-oxo-4-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)oxolan-3-yl]acetate (CID 74052369) is methyl 2-[5-oxo-4-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)oxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-oxo-4-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)oxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[5-oxo-4-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)oxolan-3-yl]acetate is C=C1CCCC(C)(C)C2CCC(C)(C3C(=O)OCC3CC(=O)OC)C12.
What is the InChIKey of methyl 2-[5-oxo-4-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)oxolan-3-yl]acetate?
The InChIKey is DLIVTIVVWVJJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-13-7-6-9-20(2,3)15-8-10-21(4,17(13)15)18-14(11-16(22)24-5)12-25-19(18)23/h14-15,17-18H,1,6-12H2,2-5H3.
What are the key properties of methyl 2-[5-oxo-4-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)oxolan-3-yl]acetate?
methyl 2-[5-oxo-4-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)oxolan-3-yl]acetate has a molecular weight of 348.48 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-oxo-4-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)oxolan-3-yl]acetate is sourced from PubChem (CID 74052369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).