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

C12H18O5 — CID 59502301

IUPAC2-methoxy-2-methyl-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one
SMILESCOC1(C)OC2CCCC3CC(=O)OCC32O1
InChIInChI=1S/C12H18O5/c1-11(14-2)16-9-5-3-4-8-6-10(13)15-7-12(8,9)17-11/h8-9H,3-7H2,1-2H3
InChIKeySCPOFRRJGNGQPO-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.21
Rot. Bonds1

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

2-methoxy-2-methyl-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one (PubChem CID 59502301) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-methoxy-2-methyl-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one.

Molecular Properties

Compound Name2-methoxy-2-methyl-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one
PubChem CID59502301
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name2-methoxy-2-methyl-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one
SMILESCOC1(C)OC2CCCC3CC(=O)OCC32O1
InChIInChI=1S/C12H18O5/c1-11(14-2)16-9-5-3-4-8-6-10(13)15-7-12(8,9)17-11/h8-9H,3-7H2,1-2H3
InChIKeySCPOFRRJGNGQPO-UHFFFAOYSA-N
XLogP1.21
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-methyl-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one?
The IUPAC name of 2-methoxy-2-methyl-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one (CID 59502301) is 2-methoxy-2-methyl-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-2-methyl-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one?
The canonical SMILES for 2-methoxy-2-methyl-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one is COC1(C)OC2CCCC3CC(=O)OCC32O1.
What is the InChIKey of 2-methoxy-2-methyl-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one?
The InChIKey is SCPOFRRJGNGQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-11(14-2)16-9-5-3-4-8-6-10(13)15-7-12(8,9)17-11/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-methoxy-2-methyl-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one?
2-methoxy-2-methyl-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one has a molecular weight of 242.27 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-methyl-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one is sourced from PubChem (CID 59502301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).