4-methoxy-6-[(1R,3R,5R)-3-methyl-2,8-dioxabicyclo[3.2.1]octan-1-yl]pyran-2-one

C13H16O5 — CID 170988714

IUPAC4-methoxy-6-[(1R,3R,5R)-3-methyl-2,8-dioxabicyclo[3.2.1]octan-1-yl]pyran-2-one
SMILESCOc1cc([C@]23CC[C@H](C[C@@H](C)O2)O3)oc(=O)c1
InChIInChI=1S/C13H16O5/c1-8-5-9-3-4-13(17-8,18-9)11-6-10(15-2)7-12(14)16-11/h6-9H,3-5H2,1-2H3/t8-,9-,13-/m1/s1
InChIKeyXGMWTJTUFKVGNT-JRKPZEMJSA-N
MW252.27 g/mol
LogP1.79
Rot. Bonds2

About 4-methoxy-6-[(1R,3R,5R)-3-methyl-2,8-dioxabicyclo[3.2.1]octan-1-yl]pyran-2-one

4-methoxy-6-[(1R,3R,5R)-3-methyl-2,8-dioxabicyclo[3.2.1]octan-1-yl]pyran-2-one (PubChem CID 170988714) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-methoxy-6-[(1R,3R,5R)-3-methyl-2,8-dioxabicyclo[3.2.1]octan-1-yl]pyran-2-one.

Molecular Properties

Compound Name4-methoxy-6-[(1R,3R,5R)-3-methyl-2,8-dioxabicyclo[3.2.1]octan-1-yl]pyran-2-one
PubChem CID170988714
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name4-methoxy-6-[(1R,3R,5R)-3-methyl-2,8-dioxabicyclo[3.2.1]octan-1-yl]pyran-2-one
SMILESCOc1cc([C@]23CC[C@H](C[C@@H](C)O2)O3)oc(=O)c1
InChIInChI=1S/C13H16O5/c1-8-5-9-3-4-13(17-8,18-9)11-6-10(15-2)7-12(14)16-11/h6-9H,3-5H2,1-2H3/t8-,9-,13-/m1/s1
InChIKeyXGMWTJTUFKVGNT-JRKPZEMJSA-N
XLogP1.79
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-[(1R,3R,5R)-3-methyl-2,8-dioxabicyclo[3.2.1]octan-1-yl]pyran-2-one?
The IUPAC name of 4-methoxy-6-[(1R,3R,5R)-3-methyl-2,8-dioxabicyclo[3.2.1]octan-1-yl]pyran-2-one (CID 170988714) is 4-methoxy-6-[(1R,3R,5R)-3-methyl-2,8-dioxabicyclo[3.2.1]octan-1-yl]pyran-2-one.
What is the SMILES notation for 4-methoxy-6-[(1R,3R,5R)-3-methyl-2,8-dioxabicyclo[3.2.1]octan-1-yl]pyran-2-one?
The canonical SMILES for 4-methoxy-6-[(1R,3R,5R)-3-methyl-2,8-dioxabicyclo[3.2.1]octan-1-yl]pyran-2-one is COc1cc([C@]23CC[C@H](C[C@@H](C)O2)O3)oc(=O)c1.
What is the InChIKey of 4-methoxy-6-[(1R,3R,5R)-3-methyl-2,8-dioxabicyclo[3.2.1]octan-1-yl]pyran-2-one?
The InChIKey is XGMWTJTUFKVGNT-JRKPZEMJSA-N. The full InChI is InChI=1S/C13H16O5/c1-8-5-9-3-4-13(17-8,18-9)11-6-10(15-2)7-12(14)16-11/h6-9H,3-5H2,1-2H3/t8-,9-,13-/m1/s1.
What are the key properties of 4-methoxy-6-[(1R,3R,5R)-3-methyl-2,8-dioxabicyclo[3.2.1]octan-1-yl]pyran-2-one?
4-methoxy-6-[(1R,3R,5R)-3-methyl-2,8-dioxabicyclo[3.2.1]octan-1-yl]pyran-2-one has a molecular weight of 252.27 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-[(1R,3R,5R)-3-methyl-2,8-dioxabicyclo[3.2.1]octan-1-yl]pyran-2-one is sourced from PubChem (CID 170988714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).