[(1R,2E,6E)-3,7-dimethyl-1-[(3R)-4-methylidene-5-oxooxolan-3-yl]-8-oxoocta-2,6-dienyl] acetate

C17H22O5 — CID 14733726

IUPAC[(1R,2E,6E)-3,7-dimethyl-1-[(3R)-4-methylidene-5-oxooxolan-3-yl]-8-oxoocta-2,6-dienyl] acetate
SMILESC=C1C(=O)OC[C@@H]1[C@@H](/C=C(\C)CC/C=C(\C)C=O)OC(C)=O
InChIInChI=1S/C17H22O5/c1-11(6-5-7-12(2)9-18)8-16(22-14(4)19)15-10-21-17(20)13(15)3/h7-9,15-16H,3,5-6,10H2,1-2,4H3/b11-8+,12-7+/t15-,16+/m0/s1
InChIKeyQTCMTKDJKLLGFD-YIIQIHFSSA-N
MW306.36 g/mol
LogP2.52
Rot. Bonds7

About [(1R,2E,6E)-3,7-dimethyl-1-[(3R)-4-methylidene-5-oxooxolan-3-yl]-8-oxoocta-2,6-dienyl] acetate

[(1R,2E,6E)-3,7-dimethyl-1-[(3R)-4-methylidene-5-oxooxolan-3-yl]-8-oxoocta-2,6-dienyl] acetate (PubChem CID 14733726) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(1R,2E,6E)-3,7-dimethyl-1-[(3R)-4-methylidene-5-oxooxolan-3-yl]-8-oxoocta-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(1R,2E,6E)-3,7-dimethyl-1-[(3R)-4-methylidene-5-oxooxolan-3-yl]-8-oxoocta-2,6-dienyl] acetate
PubChem CID14733726
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name[(1R,2E,6E)-3,7-dimethyl-1-[(3R)-4-methylidene-5-oxooxolan-3-yl]-8-oxoocta-2,6-dienyl] acetate
SMILESC=C1C(=O)OC[C@@H]1[C@@H](/C=C(\C)CC/C=C(\C)C=O)OC(C)=O
InChIInChI=1S/C17H22O5/c1-11(6-5-7-12(2)9-18)8-16(22-14(4)19)15-10-21-17(20)13(15)3/h7-9,15-16H,3,5-6,10H2,1-2,4H3/b11-8+,12-7+/t15-,16+/m0/s1
InChIKeyQTCMTKDJKLLGFD-YIIQIHFSSA-N
XLogP2.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Anthecotulide
CID 11962174
3-Dehydronobilin
CID 131752038
[(1S)-3-methylidene-1-[(2S,3S)-4-methylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]-5-oxooxolan-3-yl]-4-oxopentyl] (Z)-2-methylbut-2-enoate
CID 137635599
[(Z,1S)-3-methyl-1-[(2S,3R)-4-methylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]-5-oxooxolan-3-yl]-4-oxopent-2-enyl] (Z)-2-methylbut-2-enoate
CID 137661512
Hydroxyanthecotulide
CID 11708731
(3E,5S)-3-[(E)-4-methyl-7-(5-oxo-2H-furan-3-yl)hept-4-enylidene]-5-(2-methylprop-1-enyl)tetrahydrofuran-2-one
CID 44179724
Sonchifolin
CID 131753040
[(3aR,4S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 10042281
[(3aR,4S,6E,10Z,11aR)-4-acetyloxy-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 10428712
[(3aS,4S,5Z,7R,9S,10Z,11aS)-7,9-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137638787
Acetoxyanthecotulide
CID 11522381
Crassocolide P
CID 46930683

Frequently Asked Questions

What is the IUPAC name of [(1R,2E,6E)-3,7-dimethyl-1-[(3R)-4-methylidene-5-oxooxolan-3-yl]-8-oxoocta-2,6-dienyl] acetate?
The IUPAC name of [(1R,2E,6E)-3,7-dimethyl-1-[(3R)-4-methylidene-5-oxooxolan-3-yl]-8-oxoocta-2,6-dienyl] acetate (CID 14733726) is [(1R,2E,6E)-3,7-dimethyl-1-[(3R)-4-methylidene-5-oxooxolan-3-yl]-8-oxoocta-2,6-dienyl] acetate.
What is the SMILES notation for [(1R,2E,6E)-3,7-dimethyl-1-[(3R)-4-methylidene-5-oxooxolan-3-yl]-8-oxoocta-2,6-dienyl] acetate?
The canonical SMILES for [(1R,2E,6E)-3,7-dimethyl-1-[(3R)-4-methylidene-5-oxooxolan-3-yl]-8-oxoocta-2,6-dienyl] acetate is C=C1C(=O)OC[C@@H]1[C@@H](/C=C(\C)CC/C=C(\C)C=O)OC(C)=O.
What is the InChIKey of [(1R,2E,6E)-3,7-dimethyl-1-[(3R)-4-methylidene-5-oxooxolan-3-yl]-8-oxoocta-2,6-dienyl] acetate?
The InChIKey is QTCMTKDJKLLGFD-YIIQIHFSSA-N. The full InChI is InChI=1S/C17H22O5/c1-11(6-5-7-12(2)9-18)8-16(22-14(4)19)15-10-21-17(20)13(15)3/h7-9,15-16H,3,5-6,10H2,1-2,4H3/b11-8+,12-7+/t15-,16+/m0/s1.
What are the key properties of [(1R,2E,6E)-3,7-dimethyl-1-[(3R)-4-methylidene-5-oxooxolan-3-yl]-8-oxoocta-2,6-dienyl] acetate?
[(1R,2E,6E)-3,7-dimethyl-1-[(3R)-4-methylidene-5-oxooxolan-3-yl]-8-oxoocta-2,6-dienyl] acetate has a molecular weight of 306.36 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,6E)-3,7-dimethyl-1-[(3R)-4-methylidene-5-oxooxolan-3-yl]-8-oxoocta-2,6-dienyl] acetate is sourced from PubChem (CID 14733726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).