(1R,3S,7S,10S)-7-methoxy-2,6,11-trioxatricyclo[8.5.0.03,7]pentadecan-5-one

C13H20O5 — CID 102327030

IUPAC(1R,3S,7S,10S)-7-methoxy-2,6,11-trioxatricyclo[8.5.0.03,7]pentadecan-5-one
SMILESCO[C@]12CC[C@@H]3OCCCC[C@H]3O[C@H]1CC(=O)O2
InChIInChI=1S/C13H20O5/c1-15-13-6-5-9-10(4-2-3-7-16-9)17-11(13)8-12(14)18-13/h9-11H,2-8H2,1H3/t9-,10+,11-,13-/m0/s1
InChIKeyIEPWNLOGTQCJBA-NOHGZBONSA-N
MW256.30 g/mol
LogP1.39
Rot. Bonds1

About (1R,3S,7S,10S)-7-methoxy-2,6,11-trioxatricyclo[8.5.0.03,7]pentadecan-5-one

(1R,3S,7S,10S)-7-methoxy-2,6,11-trioxatricyclo[8.5.0.03,7]pentadecan-5-one (PubChem CID 102327030) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (1R,3S,7S,10S)-7-methoxy-2,6,11-trioxatricyclo[8.5.0.03,7]pentadecan-5-one.

Molecular Properties

Compound Name(1R,3S,7S,10S)-7-methoxy-2,6,11-trioxatricyclo[8.5.0.03,7]pentadecan-5-one
PubChem CID102327030
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(1R,3S,7S,10S)-7-methoxy-2,6,11-trioxatricyclo[8.5.0.03,7]pentadecan-5-one
SMILESCO[C@]12CC[C@@H]3OCCCC[C@H]3O[C@H]1CC(=O)O2
InChIInChI=1S/C13H20O5/c1-15-13-6-5-9-10(4-2-3-7-16-9)17-11(13)8-12(14)18-13/h9-11H,2-8H2,1H3/t9-,10+,11-,13-/m0/s1
InChIKeyIEPWNLOGTQCJBA-NOHGZBONSA-N
XLogP1.39
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7S,10S)-7-methoxy-2,6,11-trioxatricyclo[8.5.0.03,7]pentadecan-5-one?
The IUPAC name of (1R,3S,7S,10S)-7-methoxy-2,6,11-trioxatricyclo[8.5.0.03,7]pentadecan-5-one (CID 102327030) is (1R,3S,7S,10S)-7-methoxy-2,6,11-trioxatricyclo[8.5.0.03,7]pentadecan-5-one.
What is the SMILES notation for (1R,3S,7S,10S)-7-methoxy-2,6,11-trioxatricyclo[8.5.0.03,7]pentadecan-5-one?
The canonical SMILES for (1R,3S,7S,10S)-7-methoxy-2,6,11-trioxatricyclo[8.5.0.03,7]pentadecan-5-one is CO[C@]12CC[C@@H]3OCCCC[C@H]3O[C@H]1CC(=O)O2.
What is the InChIKey of (1R,3S,7S,10S)-7-methoxy-2,6,11-trioxatricyclo[8.5.0.03,7]pentadecan-5-one?
The InChIKey is IEPWNLOGTQCJBA-NOHGZBONSA-N. The full InChI is InChI=1S/C13H20O5/c1-15-13-6-5-9-10(4-2-3-7-16-9)17-11(13)8-12(14)18-13/h9-11H,2-8H2,1H3/t9-,10+,11-,13-/m0/s1.
What are the key properties of (1R,3S,7S,10S)-7-methoxy-2,6,11-trioxatricyclo[8.5.0.03,7]pentadecan-5-one?
(1R,3S,7S,10S)-7-methoxy-2,6,11-trioxatricyclo[8.5.0.03,7]pentadecan-5-one has a molecular weight of 256.30 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7S,10S)-7-methoxy-2,6,11-trioxatricyclo[8.5.0.03,7]pentadecan-5-one is sourced from PubChem (CID 102327030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).