3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one

C22H27NO6 — CID 78228223

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccc3c(c2)OCCO3)=COC2C1CCC(O)C2CN1CCOCC1
InChIInChI=1S/C22H27NO6/c24-18-3-2-15-21(25)17(14-1-4-19-20(11-14)28-10-9-27-19)13-29-22(15)16(18)12-23-5-7-26-8-6-23/h1,4,11,13,15-16,18,22,24H,2-3,5-10,12H2
InChIKeyRDVNPXVTKNDJOG-UHFFFAOYSA-N
MW401.46 g/mol
LogP1.49
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78228223) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78228223
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccc3c(c2)OCCO3)=COC2C1CCC(O)C2CN1CCOCC1
InChIInChI=1S/C22H27NO6/c24-18-3-2-15-21(25)17(14-1-4-19-20(11-14)28-10-9-27-19)13-29-22(15)16(18)12-23-5-7-26-8-6-23/h1,4,11,13,15-16,18,22,24H,2-3,5-10,12H2
InChIKeyRDVNPXVTKNDJOG-UHFFFAOYSA-N
XLogP1.49
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78228223) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C1C(c2ccc3c(c2)OCCO3)=COC2C1CCC(O)C2CN1CCOCC1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is RDVNPXVTKNDJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c24-18-3-2-15-21(25)17(14-1-4-19-20(11-14)28-10-9-27-19)13-29-22(15)16(18)12-23-5-7-26-8-6-23/h1,4,11,13,15-16,18,22,24H,2-3,5-10,12H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 401.46 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78228223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).