2-methoxy-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one

C11H16O5 — CID 59502319

IUPAC2-methoxy-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one
SMILESCOC1OC2CCCC3CC(=O)OCC32O1
InChIInChI=1S/C11H16O5/c1-13-10-15-8-4-2-3-7-5-9(12)14-6-11(7,8)16-10/h7-8,10H,2-6H2,1H3
InChIKeyGHQRNKUUFXPWCV-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.82
Rot. Bonds1

About 2-methoxy-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one

2-methoxy-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one (PubChem CID 59502319) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 2-methoxy-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one.

Molecular Properties

Compound Name2-methoxy-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one
PubChem CID59502319
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name2-methoxy-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one
SMILESCOC1OC2CCCC3CC(=O)OCC32O1
InChIInChI=1S/C11H16O5/c1-13-10-15-8-4-2-3-7-5-9(12)14-6-11(7,8)16-10/h7-8,10H,2-6H2,1H3
InChIKeyGHQRNKUUFXPWCV-UHFFFAOYSA-N
XLogP0.82
TPSA53.99 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 ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one?
The IUPAC name of 2-methoxy-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one (CID 59502319) is 2-methoxy-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one.
What is the SMILES notation for 2-methoxy-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one?
The canonical SMILES for 2-methoxy-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one is COC1OC2CCCC3CC(=O)OCC32O1.
What is the InChIKey of 2-methoxy-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one?
The InChIKey is GHQRNKUUFXPWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-13-10-15-8-4-2-3-7-5-9(12)14-6-11(7,8)16-10/h7-8,10H,2-6H2,1H3.
What are the key properties of 2-methoxy-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one?
2-methoxy-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one has a molecular weight of 228.24 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one is sourced from PubChem (CID 59502319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).