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

C15H20O3 — CID 135068725

IUPAC(4S,7S,11S)-10-butyl-11-methyl-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@]23C
InChIInChI=1S/C15H20O3/c1-3-4-5-10-13-11(16)8-9-6-7-12(15(9,13)2)18-14(10)17/h9,12H,3-8H2,1-2H3/t9-,12-,15+/m0/s1
InChIKeyPNBGREIMRWEGBU-ONENECBXSA-N
MW248.32 g/mol
LogP2.79
Rot. Bonds3

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

(4S,7S,11S)-10-butyl-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione (PubChem CID 135068725) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (4S,7S,11S)-10-butyl-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione.

Molecular Properties

Compound Name(4S,7S,11S)-10-butyl-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione
PubChem CID135068725
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(4S,7S,11S)-10-butyl-11-methyl-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@]23C
InChIInChI=1S/C15H20O3/c1-3-4-5-10-13-11(16)8-9-6-7-12(15(9,13)2)18-14(10)17/h9,12H,3-8H2,1-2H3/t9-,12-,15+/m0/s1
InChIKeyPNBGREIMRWEGBU-ONENECBXSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Clavirolide B
CID 23426977
Clavirolide C
CID 23426978
Clavirolide D
CID 23426979
Clavulactone
CID 44567097
Clavirolide E
CID 23426980
Chondrosterin F
CID 139586293
(1S,3R,7Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-dione
CID 101372774
(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
(1S,3R,6Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,15-dione
CID 101372776
(1S,3R,10S,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadec-13-ene-5,15-dione
CID 101372777
Flammulinolide D
CID 101569462
Cystercorolide
CID 170989593

Frequently Asked Questions

What is the IUPAC name of (4S,7S,11S)-10-butyl-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione?
The IUPAC name of (4S,7S,11S)-10-butyl-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione (CID 135068725) is (4S,7S,11S)-10-butyl-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione.
What is the SMILES notation for (4S,7S,11S)-10-butyl-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione?
The canonical SMILES for (4S,7S,11S)-10-butyl-11-methyl-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@]23C.
What is the InChIKey of (4S,7S,11S)-10-butyl-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione?
The InChIKey is PNBGREIMRWEGBU-ONENECBXSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-4-5-10-13-11(16)8-9-6-7-12(15(9,13)2)18-14(10)17/h9,12H,3-8H2,1-2H3/t9-,12-,15+/m0/s1.
What are the key properties of (4S,7S,11S)-10-butyl-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione?
(4S,7S,11S)-10-butyl-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione has a molecular weight of 248.32 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,11S)-10-butyl-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione is sourced from PubChem (CID 135068725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).