4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]-6,8-dimethylchromen-2-one

C29H28O7 — CID 78243996

IUPAC4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]-6,8-dimethylchromen-2-one
SMILESCc1cc(C)c2oc(=O)cc(COC3CCC4C(=O)C(c5ccc6c(c5)OCCO6)=COC4C3)c2c1
InChIInChI=1S/C29H28O7/c1-16-9-17(2)29-22(10-16)19(12-27(30)36-29)14-34-20-4-5-21-25(13-20)35-15-23(28(21)31)18-3-6-24-26(11-18)33-8-7-32-24/h3,6,9-12,15,20-21,25H,4-5,7-8,13-14H2,1-2H3
InChIKeyCGALEJBMAWWZFN-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.88
Rot. Bonds4

About 4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]-6,8-dimethylchromen-2-one

4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]-6,8-dimethylchromen-2-one (PubChem CID 78243996) has the molecular formula C29H28O7 and a molecular weight of 488.54 g/mol. Its IUPAC name is 4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]-6,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]-6,8-dimethylchromen-2-one
PubChem CID78243996
Molecular FormulaC29H28O7
Molecular Weight488.54 g/mol
Exact Mass488.18
IUPAC Name4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]-6,8-dimethylchromen-2-one
SMILESCc1cc(C)c2oc(=O)cc(COC3CCC4C(=O)C(c5ccc6c(c5)OCCO6)=COC4C3)c2c1
InChIInChI=1S/C29H28O7/c1-16-9-17(2)29-22(10-16)19(12-27(30)36-29)14-34-20-4-5-21-25(13-20)35-15-23(28(21)31)18-3-6-24-26(11-18)33-8-7-32-24/h3,6,9-12,15,20-21,25H,4-5,7-8,13-14H2,1-2H3
InChIKeyCGALEJBMAWWZFN-UHFFFAOYSA-N
XLogP4.88
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]-6,8-dimethylchromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]-6,8-dimethylchromen-2-one?
The IUPAC name of 4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]-6,8-dimethylchromen-2-one (CID 78243996) is 4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]-6,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]-6,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]-6,8-dimethylchromen-2-one is Cc1cc(C)c2oc(=O)cc(COC3CCC4C(=O)C(c5ccc6c(c5)OCCO6)=COC4C3)c2c1.
What is the InChIKey of 4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]-6,8-dimethylchromen-2-one?
The InChIKey is CGALEJBMAWWZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O7/c1-16-9-17(2)29-22(10-16)19(12-27(30)36-29)14-34-20-4-5-21-25(13-20)35-15-23(28(21)31)18-3-6-24-26(11-18)33-8-7-32-24/h3,6,9-12,15,20-21,25H,4-5,7-8,13-14H2,1-2H3.
What are the key properties of 4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]-6,8-dimethylchromen-2-one?
4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]-6,8-dimethylchromen-2-one has a molecular weight of 488.54 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxymethyl]-6,8-dimethylchromen-2-one is sourced from PubChem (CID 78243996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).