3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxy-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-4-one

C21H26O5 — CID 78212721

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxy-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCCCC1CC2C(=O)C(c3ccc4c(c3)OCCO4)=COC2CC1OC
InChIInChI=1S/C21H26O5/c1-3-4-14-9-15-19(11-18(14)23-2)26-12-16(21(15)22)13-5-6-17-20(10-13)25-8-7-24-17/h5-6,10,12,14-15,18-19H,3-4,7-9,11H2,1-2H3
InChIKeyNXFLNTWKBHQMNW-UHFFFAOYSA-N
MW358.43 g/mol
LogP3.61
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxy-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxy-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78212721) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxy-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxy-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78212721
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxy-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCCCC1CC2C(=O)C(c3ccc4c(c3)OCCO4)=COC2CC1OC
InChIInChI=1S/C21H26O5/c1-3-4-14-9-15-19(11-18(14)23-2)26-12-16(21(15)22)13-5-6-17-20(10-13)25-8-7-24-17/h5-6,10,12,14-15,18-19H,3-4,7-9,11H2,1-2H3
InChIKeyNXFLNTWKBHQMNW-UHFFFAOYSA-N
XLogP3.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxy-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxy-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78212721) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxy-6-propyl-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-methoxy-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxy-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is CCCC1CC2C(=O)C(c3ccc4c(c3)OCCO4)=COC2CC1OC.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxy-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is NXFLNTWKBHQMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5/c1-3-4-14-9-15-19(11-18(14)23-2)26-12-16(21(15)22)13-5-6-17-20(10-13)25-8-7-24-17/h5-6,10,12,14-15,18-19H,3-4,7-9,11H2,1-2H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxy-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxy-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 358.43 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxy-6-propyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78212721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).