[(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

C24H36O6 — CID 14379775

IUPAC[(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
SMILESC=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@H](COC(C)=O)[C@@H]3COC(=O)[C@H]3OC(C)=O)[C@H]12
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/t17-,18+,19+,20+,21-,24-/m0/s1
InChIKeyQFFIZAQCLHVQCV-DIGFTJECSA-N
MW420.55 g/mol
LogP4.07
Rot. Bonds5

About [(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

[(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 (PubChem CID 14379775) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID14379775
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name[(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
SMILESC=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@H](COC(C)=O)[C@@H]3COC(=O)[C@H]3OC(C)=O)[C@H]12
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/t17-,18+,19+,20+,21-,24-/m0/s1
InChIKeyQFFIZAQCLHVQCV-DIGFTJECSA-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 [(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 with MolForge

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Related Compounds

[(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
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]acetic acid
CID 56647045

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@H](COC(C)=O)[C@@H]3COC(=O)[C@H]3OC(C)=O)[C@H]12.
What is the InChIKey of [(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?
The InChIKey is QFFIZAQCLHVQCV-DIGFTJECSA-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/t17-,18+,19+,20+,21-,24-/m0/s1.
What are the key properties of [(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?
[(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 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 [(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 is sourced from PubChem (CID 14379775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).