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

C19H22O5 — CID 78205884

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOC1CCC2C(=O)C(c3ccc4c(c3)OCCCO4)=COC2C1
InChIInChI=1S/C19H22O5/c1-21-13-4-5-14-17(10-13)24-11-15(19(14)20)12-3-6-16-18(9-12)23-8-2-7-22-16/h3,6,9,11,13-14,17H,2,4-5,7-8,10H2,1H3
InChIKeyOSJJJHWSRZACAL-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.97
Rot. Bonds2

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

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78205884) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78205884
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOC1CCC2C(=O)C(c3ccc4c(c3)OCCCO4)=COC2C1
InChIInChI=1S/C19H22O5/c1-21-13-4-5-14-17(10-13)24-11-15(19(14)20)12-3-6-16-18(9-12)23-8-2-7-22-16/h3,6,9,11,13-14,17H,2,4-5,7-8,10H2,1H3
InChIKeyOSJJJHWSRZACAL-UHFFFAOYSA-N
XLogP2.97
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78205884) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is COC1CCC2C(=O)C(c3ccc4c(c3)OCCCO4)=COC2C1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is OSJJJHWSRZACAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5/c1-21-13-4-5-14-17(10-13)24-11-15(19(14)20)12-3-6-16-18(9-12)23-8-2-7-22-16/h3,6,9,11,13-14,17H,2,4-5,7-8,10H2,1H3.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 330.38 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78205884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).