(1S,4Z,8E)-4,8,12-trimethyl-2,14-dioxabicyclo[9.3.0]tetradeca-4,8,11-trien-13-one

C15H20O3 — CID 163026020

IUPAC(1S,4Z,8E)-4,8,12-trimethyl-2,14-dioxabicyclo[9.3.0]tetradeca-4,8,11-trien-13-one
SMILESCC1=C2C/C=C(\C)CC/C=C(/C)CO[C@H]2OC1=O
InChIInChI=1S/C15H20O3/c1-10-5-4-6-11(2)9-17-15-13(8-7-10)12(3)14(16)18-15/h6-7,15H,4-5,8-9H2,1-3H3/b10-7+,11-6-/t15-/m0/s1
InChIKeyCJMJPQQIHVKOOH-BZYOMVPBSA-N
MW248.32 g/mol
LogP3.28
Rot. Bonds

About (1S,4Z,8E)-4,8,12-trimethyl-2,14-dioxabicyclo[9.3.0]tetradeca-4,8,11-trien-13-one

(1S,4Z,8E)-4,8,12-trimethyl-2,14-dioxabicyclo[9.3.0]tetradeca-4,8,11-trien-13-one (PubChem CID 163026020) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1S,4Z,8E)-4,8,12-trimethyl-2,14-dioxabicyclo[9.3.0]tetradeca-4,8,11-trien-13-one.

Molecular Properties

Compound Name(1S,4Z,8E)-4,8,12-trimethyl-2,14-dioxabicyclo[9.3.0]tetradeca-4,8,11-trien-13-one
PubChem CID163026020
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1S,4Z,8E)-4,8,12-trimethyl-2,14-dioxabicyclo[9.3.0]tetradeca-4,8,11-trien-13-one
SMILESCC1=C2C/C=C(\C)CC/C=C(/C)CO[C@H]2OC1=O
InChIInChI=1S/C15H20O3/c1-10-5-4-6-11(2)9-17-15-13(8-7-10)12(3)14(16)18-15/h6-7,15H,4-5,8-9H2,1-3H3/b10-7+,11-6-/t15-/m0/s1
InChIKeyCJMJPQQIHVKOOH-BZYOMVPBSA-N
XLogP3.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,7-dimethyloct-6-enoxy)-4-methyl-2H-furan-5-one
CID 155518477
2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-2H-furan-5-one
CID 155548228
5-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-3-methylfuran-2-one
CID 102463802
(5S)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-4-methylfuran-2-one
CID 162907369
3-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one
CID 90474105
butyl (E)-2-methylhept-2-enoate
CID 88326979
ethyl (E/Z)-2,3,7-trimethylocta-2,6-dienoate
CID 129216280
5-(3,7-Dimethylocta-2,6-dienyl)-5-methoxy-4-methylfuran-2-one
CID 78384741
5-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-4-methylfuran-2-one
CID 5316332
3-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-hydroxy-2H-furan-5-one
CID 9921263
(3-tert-butyl-5-oxo-2H-furan-2-yl) acetate
CID 85922902
Ethyl 2,3,7-trimethylocta-2,6-dienoate
CID 145744307

Frequently Asked Questions

What is the IUPAC name of (1S,4Z,8E)-4,8,12-trimethyl-2,14-dioxabicyclo[9.3.0]tetradeca-4,8,11-trien-13-one?
The IUPAC name of (1S,4Z,8E)-4,8,12-trimethyl-2,14-dioxabicyclo[9.3.0]tetradeca-4,8,11-trien-13-one (CID 163026020) is (1S,4Z,8E)-4,8,12-trimethyl-2,14-dioxabicyclo[9.3.0]tetradeca-4,8,11-trien-13-one.
What is the SMILES notation for (1S,4Z,8E)-4,8,12-trimethyl-2,14-dioxabicyclo[9.3.0]tetradeca-4,8,11-trien-13-one?
The canonical SMILES for (1S,4Z,8E)-4,8,12-trimethyl-2,14-dioxabicyclo[9.3.0]tetradeca-4,8,11-trien-13-one is CC1=C2C/C=C(\C)CC/C=C(/C)CO[C@H]2OC1=O.
What is the InChIKey of (1S,4Z,8E)-4,8,12-trimethyl-2,14-dioxabicyclo[9.3.0]tetradeca-4,8,11-trien-13-one?
The InChIKey is CJMJPQQIHVKOOH-BZYOMVPBSA-N. The full InChI is InChI=1S/C15H20O3/c1-10-5-4-6-11(2)9-17-15-13(8-7-10)12(3)14(16)18-15/h6-7,15H,4-5,8-9H2,1-3H3/b10-7+,11-6-/t15-/m0/s1.
What are the key properties of (1S,4Z,8E)-4,8,12-trimethyl-2,14-dioxabicyclo[9.3.0]tetradeca-4,8,11-trien-13-one?
(1S,4Z,8E)-4,8,12-trimethyl-2,14-dioxabicyclo[9.3.0]tetradeca-4,8,11-trien-13-one has a molecular weight of 248.32 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4Z,8E)-4,8,12-trimethyl-2,14-dioxabicyclo[9.3.0]tetradeca-4,8,11-trien-13-one is sourced from PubChem (CID 163026020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).