(4R,7R,11R)-10-butyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione

C14H18O3 — CID 12062509

IUPAC(4R,7R,11R)-10-butyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione
SMILESCCCCC1=C2C(=O)C[C@H]3CC[C@@H](OC1=O)[C@@H]23
InChIInChI=1S/C14H18O3/c1-2-3-4-9-13-10(15)7-8-5-6-11(12(8)13)17-14(9)16/h8,11-12H,2-7H2,1H3/t8-,11-,12+/m1/s1
InChIKeyMQJBCGGCQXHDJZ-FXAINCCUSA-N
MW234.29 g/mol
LogP2.40
Rot. Bonds3

About (4R,7R,11R)-10-butyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione

(4R,7R,11R)-10-butyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione (PubChem CID 12062509) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (4R,7R,11R)-10-butyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione.

Molecular Properties

Compound Name(4R,7R,11R)-10-butyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione
PubChem CID12062509
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(4R,7R,11R)-10-butyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione
SMILESCCCCC1=C2C(=O)C[C@H]3CC[C@@H](OC1=O)[C@@H]23
InChIInChI=1S/C14H18O3/c1-2-3-4-9-13-10(15)7-8-5-6-11(12(8)13)17-14(9)16/h8,11-12H,2-7H2,1H3/t8-,11-,12+/m1/s1
InChIKeyMQJBCGGCQXHDJZ-FXAINCCUSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4R,7R,11R)-10-butyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione with MolForge

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Related Compounds

Clavirolide C
CID 23426978
(1S,3R,7S,10R,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadec-13-ene-5,15-dione
CID 101372775
[(1R,3aS)-6-butyl-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-1-yl] acetate
CID 49818604
(4S,7S,11S)-10-butyl-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione
CID 135068725
(4S,7S,11S)-11-methyl-10-trimethylsilyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione
CID 135069867
(1S,3R,7R,10R,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadec-13-ene-5,15-dione
CID 163092333
(4R,7R,11R)-10-butyl-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione
CID 12062502
(4R,7R,11R)-11-methyl-10-trimethylsilyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione
CID 12062503
[(4R,6S,7S,11R)-10-hexyl-11-methyl-2,9-dioxo-8-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-yl] acetate
CID 12062504
(4R,6S,7S,11R)-10-hexyl-6-methoxy-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione
CID 12062505
[(4R,6S,7S,11R)-10-hexyl-2,9-dioxo-8-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-yl] acetate
CID 12062510
(4R,7R,11R)-10-hexyl-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione
CID 16103728

Frequently Asked Questions

What is the IUPAC name of (4R,7R,11R)-10-butyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione?
The IUPAC name of (4R,7R,11R)-10-butyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione (CID 12062509) is (4R,7R,11R)-10-butyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione.
What is the SMILES notation for (4R,7R,11R)-10-butyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione?
The canonical SMILES for (4R,7R,11R)-10-butyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione is CCCCC1=C2C(=O)C[C@H]3CC[C@@H](OC1=O)[C@@H]23.
What is the InChIKey of (4R,7R,11R)-10-butyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione?
The InChIKey is MQJBCGGCQXHDJZ-FXAINCCUSA-N. The full InChI is InChI=1S/C14H18O3/c1-2-3-4-9-13-10(15)7-8-5-6-11(12(8)13)17-14(9)16/h8,11-12H,2-7H2,1H3/t8-,11-,12+/m1/s1.
What are the key properties of (4R,7R,11R)-10-butyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione?
(4R,7R,11R)-10-butyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione has a molecular weight of 234.29 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,11R)-10-butyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione is sourced from PubChem (CID 12062509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).