5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

C18H22O4 — CID 10518466

IUPAC5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC=C(C#CC1=CC(=O)C2OC2C1(OC)OC)CCC=C(C)C
InChIInChI=1S/C18H22O4/c1-12(2)7-6-8-13(3)9-10-14-11-15(19)16-17(22-16)18(14,20-4)21-5/h7,11,16-17H,3,6,8H2,1-2,4-5H3
InChIKeySVIDTCBBGHQOAI-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.56
Rot. Bonds5

About 5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 10518466) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID10518466
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC=C(C#CC1=CC(=O)C2OC2C1(OC)OC)CCC=C(C)C
InChIInChI=1S/C18H22O4/c1-12(2)7-6-8-13(3)9-10-14-11-15(19)16-17(22-16)18(14,20-4)21-5/h7,11,16-17H,3,6,8H2,1-2,4-5H3
InChIKeySVIDTCBBGHQOAI-UHFFFAOYSA-N
XLogP2.56
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Tricholomenyn A
CID 10357441
(1R,2R,6R)-3-methyl-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl acetate
CID 121596208
yanuthone K
CID 139585206
[(1R,2S,6R)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11335584
(1R,6S)-5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 134901678
[4-(7-Methyl-3-methylideneoct-6-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 72806189
5,5-Dimethoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 91122993
(4S,5R,6R)-4,5,6-tributoxy-3-methylcyclohex-2-en-1-one
CID 170400283
(1R,6R)-5-[(E)-2-bromoethenyl]-2,2-dimethoxy-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 10492604
[(1S,2S,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 10542223
4-Ethynyl-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 85728619
(E)-8-[(1S,5R,6S)-5-acetyloxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid
CID 101801132

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of 5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 10518466) is 5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for 5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for 5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is C=C(C#CC1=CC(=O)C2OC2C1(OC)OC)CCC=C(C)C.
What is the InChIKey of 5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is SVIDTCBBGHQOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-12(2)7-6-8-13(3)9-10-14-11-15(19)16-17(22-16)18(14,20-4)21-5/h7,11,16-17H,3,6,8H2,1-2,4-5H3.
What are the key properties of 5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 302.37 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 10518466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).