(1S,5R,7S)-8-methoxy-11-oxatricyclo[5.3.1.01,5]undecan-9-one

C11H16O3 — CID 102397216

IUPAC(1S,5R,7S)-8-methoxy-11-oxatricyclo[5.3.1.01,5]undecan-9-one
SMILESCOC1C(=O)C[C@@]23CCC[C@@H]2C[C@@H]1O3
InChIInChI=1S/C11H16O3/c1-13-10-8(12)6-11-4-2-3-7(11)5-9(10)14-11/h7,9-10H,2-6H2,1H3/t7-,9+,10?,11+/m1/s1
InChIKeyKMWFWVWSQAOUMC-QWDIWVAESA-N
MW196.25 g/mol
LogP1.30
Rot. Bonds1

About (1S,5R,7S)-8-methoxy-11-oxatricyclo[5.3.1.01,5]undecan-9-one

(1S,5R,7S)-8-methoxy-11-oxatricyclo[5.3.1.01,5]undecan-9-one (PubChem CID 102397216) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1S,5R,7S)-8-methoxy-11-oxatricyclo[5.3.1.01,5]undecan-9-one.

Molecular Properties

Compound Name(1S,5R,7S)-8-methoxy-11-oxatricyclo[5.3.1.01,5]undecan-9-one
PubChem CID102397216
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1S,5R,7S)-8-methoxy-11-oxatricyclo[5.3.1.01,5]undecan-9-one
SMILESCOC1C(=O)C[C@@]23CCC[C@@H]2C[C@@H]1O3
InChIInChI=1S/C11H16O3/c1-13-10-8(12)6-11-4-2-3-7(11)5-9(10)14-11/h7,9-10H,2-6H2,1H3/t7-,9+,10?,11+/m1/s1
InChIKeyKMWFWVWSQAOUMC-QWDIWVAESA-N
XLogP1.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5R,7S)-8-methoxy-11-oxatricyclo[5.3.1.01,5]undecan-9-one with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate
CID 102328957
(1S,5R,8S)-7-methoxy-11-oxatricyclo[6.2.1.01,5]undecan-9-one
CID 102397215
(1S,5R,7S,8S)-7-methoxy-11-oxatricyclo[6.2.1.01,5]undecan-9-one
CID 164679940
(1S,5R,7R,8S)-7-methoxy-11-oxatricyclo[6.2.1.01,5]undecan-9-one
CID 164680027
(1R,2R,4R,5S)-2-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
CID 10888609
6-Methyloctahydro-4H-3a,7-epoxyazulen-4-one
CID 12789272
(1S,5R,8S,9S)-8-methoxy-12-oxatricyclo[7.2.1.01,5]dodecan-10-one
CID 101270792
Methyl 8-oxo-11-oxatricyclo[5.3.1.01,5]undecane-7-carboxylate
CID 102328956

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S)-8-methoxy-11-oxatricyclo[5.3.1.01,5]undecan-9-one?
The IUPAC name of (1S,5R,7S)-8-methoxy-11-oxatricyclo[5.3.1.01,5]undecan-9-one (CID 102397216) is (1S,5R,7S)-8-methoxy-11-oxatricyclo[5.3.1.01,5]undecan-9-one.
What is the SMILES notation for (1S,5R,7S)-8-methoxy-11-oxatricyclo[5.3.1.01,5]undecan-9-one?
The canonical SMILES for (1S,5R,7S)-8-methoxy-11-oxatricyclo[5.3.1.01,5]undecan-9-one is COC1C(=O)C[C@@]23CCC[C@@H]2C[C@@H]1O3.
What is the InChIKey of (1S,5R,7S)-8-methoxy-11-oxatricyclo[5.3.1.01,5]undecan-9-one?
The InChIKey is KMWFWVWSQAOUMC-QWDIWVAESA-N. The full InChI is InChI=1S/C11H16O3/c1-13-10-8(12)6-11-4-2-3-7(11)5-9(10)14-11/h7,9-10H,2-6H2,1H3/t7-,9+,10?,11+/m1/s1.
What are the key properties of (1S,5R,7S)-8-methoxy-11-oxatricyclo[5.3.1.01,5]undecan-9-one?
(1S,5R,7S)-8-methoxy-11-oxatricyclo[5.3.1.01,5]undecan-9-one has a molecular weight of 196.25 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S)-8-methoxy-11-oxatricyclo[5.3.1.01,5]undecan-9-one is sourced from PubChem (CID 102397216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).