[1-(2-methoxy-9-methyl-1-oxo-10aH-benzo[c][1,5]benzodioxocin-3-yl)-3-methylbutyl] formate

C22H24O6 — CID 90938338

IUPAC[1-(2-methoxy-9-methyl-1-oxo-10aH-benzo[c][1,5]benzodioxocin-3-yl)-3-methylbutyl] formate
SMILESCOC1=C(C(CC(C)C)OC=O)C=C2OC=C3C=CC(C)=CC3OC=C2C1=O
InChIInChI=1S/C22H24O6/c1-13(2)7-19(28-12-23)16-9-20-17(21(24)22(16)25-4)11-27-18-8-14(3)5-6-15(18)10-26-20/h5-6,8-13,18-19H,7H2,1-4H3
InChIKeyHLJBAEGLWVVQCW-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.64
Rot. Bonds6

About [1-(2-methoxy-9-methyl-1-oxo-10aH-benzo[c][1,5]benzodioxocin-3-yl)-3-methylbutyl] formate

[1-(2-methoxy-9-methyl-1-oxo-10aH-benzo[c][1,5]benzodioxocin-3-yl)-3-methylbutyl] formate (PubChem CID 90938338) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is [1-(2-methoxy-9-methyl-1-oxo-10aH-benzo[c][1,5]benzodioxocin-3-yl)-3-methylbutyl] formate.

Molecular Properties

Compound Name[1-(2-methoxy-9-methyl-1-oxo-10aH-benzo[c][1,5]benzodioxocin-3-yl)-3-methylbutyl] formate
PubChem CID90938338
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name[1-(2-methoxy-9-methyl-1-oxo-10aH-benzo[c][1,5]benzodioxocin-3-yl)-3-methylbutyl] formate
SMILESCOC1=C(C(CC(C)C)OC=O)C=C2OC=C3C=CC(C)=CC3OC=C2C1=O
InChIInChI=1S/C22H24O6/c1-13(2)7-19(28-12-23)16-9-20-17(21(24)22(16)25-4)11-27-18-8-14(3)5-6-15(18)10-26-20/h5-6,8-13,18-19H,7H2,1-4H3
InChIKeyHLJBAEGLWVVQCW-UHFFFAOYSA-N
XLogP3.64
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-9-methyl-1-oxo-10aH-benzo[c][1,5]benzodioxocin-3-yl)-3-methylbutyl] formate?
The IUPAC name of [1-(2-methoxy-9-methyl-1-oxo-10aH-benzo[c][1,5]benzodioxocin-3-yl)-3-methylbutyl] formate (CID 90938338) is [1-(2-methoxy-9-methyl-1-oxo-10aH-benzo[c][1,5]benzodioxocin-3-yl)-3-methylbutyl] formate.
What is the SMILES notation for [1-(2-methoxy-9-methyl-1-oxo-10aH-benzo[c][1,5]benzodioxocin-3-yl)-3-methylbutyl] formate?
The canonical SMILES for [1-(2-methoxy-9-methyl-1-oxo-10aH-benzo[c][1,5]benzodioxocin-3-yl)-3-methylbutyl] formate is COC1=C(C(CC(C)C)OC=O)C=C2OC=C3C=CC(C)=CC3OC=C2C1=O.
What is the InChIKey of [1-(2-methoxy-9-methyl-1-oxo-10aH-benzo[c][1,5]benzodioxocin-3-yl)-3-methylbutyl] formate?
The InChIKey is HLJBAEGLWVVQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O6/c1-13(2)7-19(28-12-23)16-9-20-17(21(24)22(16)25-4)11-27-18-8-14(3)5-6-15(18)10-26-20/h5-6,8-13,18-19H,7H2,1-4H3.
What are the key properties of [1-(2-methoxy-9-methyl-1-oxo-10aH-benzo[c][1,5]benzodioxocin-3-yl)-3-methylbutyl] formate?
[1-(2-methoxy-9-methyl-1-oxo-10aH-benzo[c][1,5]benzodioxocin-3-yl)-3-methylbutyl] formate has a molecular weight of 384.43 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-9-methyl-1-oxo-10aH-benzo[c][1,5]benzodioxocin-3-yl)-3-methylbutyl] formate is sourced from PubChem (CID 90938338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).