(1S,3R,9S,10S)-9-methoxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione

C11H16O5 — CID 23327723

IUPAC(1S,3R,9S,10S)-9-methoxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione
SMILESCO[C@H]1CC(=O)CC(=O)O[C@H](C)C[C@@H]2O[C@H]12
InChIInChI=1S/C11H16O5/c1-6-3-9-11(16-9)8(14-2)4-7(12)5-10(13)15-6/h6,8-9,11H,3-5H2,1-2H3/t6-,8+,9+,11-/m1/s1
InChIKeySYWGIHBTDUSGAL-XAWUEOSKSA-N
MW228.24 g/mol
LogP0.45
Rot. Bonds1

About (1S,3R,9S,10S)-9-methoxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione

(1S,3R,9S,10S)-9-methoxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione (PubChem CID 23327723) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (1S,3R,9S,10S)-9-methoxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione.

Molecular Properties

Compound Name(1S,3R,9S,10S)-9-methoxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione
PubChem CID23327723
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(1S,3R,9S,10S)-9-methoxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione
SMILESCO[C@H]1CC(=O)CC(=O)O[C@H](C)C[C@@H]2O[C@H]12
InChIInChI=1S/C11H16O5/c1-6-3-9-11(16-9)8(14-2)4-7(12)5-10(13)15-6/h6,8-9,11H,3-5H2,1-2H3/t6-,8+,9+,11-/m1/s1
InChIKeySYWGIHBTDUSGAL-XAWUEOSKSA-N
XLogP0.45
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,3R,9S,10S)-9-methoxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione with MolForge

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Related Compounds

(4R,14S)-14-methoxy-4-methyl-3,17-dioxabicyclo[14.1.0]heptadecane-2,15-dione
CID 56680590
Decarestrictine B
CID 3083078
Decarestrictine E
CID 10059646
Decarestrictine G
CID 10104733
(1S,3R,9R,10R)-9-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione
CID 10262664
ethyl 2-[(1S,2R,5S,6R)-5-pentyl-3,4,7-trioxabicyclo[4.1.0]heptan-2-yl]acetate
CID 53317377
ethyl 2-[(1R,2R,5S,6S)-5-pentyl-3,4,7-trioxabicyclo[4.1.0]heptan-2-yl]acetate
CID 53318667
(1S,3R,9R,10R)-9-methoxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione
CID 101635651
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-oxopropyl)oxan-2-yl]methyl acetate
CID 24750371
Ethyl 3-ethoxy-4,5-epoxyhexanoate
CID 12780412
[(3R,6S)-3,4,5-triacetyloxy-6-(2-oxopropyl)oxan-2-yl]methyl acetate
CID 134835693
(10-Methyl-2,4-dioxooxecan-6-yl) acetate
CID 134855663

Frequently Asked Questions

What is the IUPAC name of (1S,3R,9S,10S)-9-methoxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione?
The IUPAC name of (1S,3R,9S,10S)-9-methoxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione (CID 23327723) is (1S,3R,9S,10S)-9-methoxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione.
What is the SMILES notation for (1S,3R,9S,10S)-9-methoxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione?
The canonical SMILES for (1S,3R,9S,10S)-9-methoxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione is CO[C@H]1CC(=O)CC(=O)O[C@H](C)C[C@@H]2O[C@H]12.
What is the InChIKey of (1S,3R,9S,10S)-9-methoxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione?
The InChIKey is SYWGIHBTDUSGAL-XAWUEOSKSA-N. The full InChI is InChI=1S/C11H16O5/c1-6-3-9-11(16-9)8(14-2)4-7(12)5-10(13)15-6/h6,8-9,11H,3-5H2,1-2H3/t6-,8+,9+,11-/m1/s1.
What are the key properties of (1S,3R,9S,10S)-9-methoxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione?
(1S,3R,9S,10S)-9-methoxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione has a molecular weight of 228.24 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,9S,10S)-9-methoxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione is sourced from PubChem (CID 23327723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).