5-methoxy-3-[(5-methoxy-2-oxo-4a,8a-dihydrochromen-3-yl)sulfonyl]chromen-2-one

C20H16O8S — CID 11661631

IUPAC5-methoxy-3-[(5-methoxy-2-oxo-4a,8a-dihydrochromen-3-yl)sulfonyl]chromen-2-one
SMILESCOC1=CC=CC2OC(=O)C(S(=O)(=O)c3cc4c(OC)cccc4oc3=O)=CC12
InChIInChI=1S/C20H16O8S/c1-25-13-5-3-7-15-11(13)9-17(19(21)27-15)29(23,24)18-10-12-14(26-2)6-4-8-16(12)28-20(18)22/h3-11,15H,1-2H3
InChIKeyRCECTPXEVURYMJ-UHFFFAOYSA-N
MW416.41 g/mol
LogP2.10
Rot. Bonds4

About 5-methoxy-3-[(5-methoxy-2-oxo-4a,8a-dihydrochromen-3-yl)sulfonyl]chromen-2-one

5-methoxy-3-[(5-methoxy-2-oxo-4a,8a-dihydrochromen-3-yl)sulfonyl]chromen-2-one (PubChem CID 11661631) has the molecular formula C20H16O8S and a molecular weight of 416.41 g/mol. Its IUPAC name is 5-methoxy-3-[(5-methoxy-2-oxo-4a,8a-dihydrochromen-3-yl)sulfonyl]chromen-2-one.

Molecular Properties

Compound Name5-methoxy-3-[(5-methoxy-2-oxo-4a,8a-dihydrochromen-3-yl)sulfonyl]chromen-2-one
PubChem CID11661631
Molecular FormulaC20H16O8S
Molecular Weight416.41 g/mol
Exact Mass416.06
IUPAC Name5-methoxy-3-[(5-methoxy-2-oxo-4a,8a-dihydrochromen-3-yl)sulfonyl]chromen-2-one
SMILESCOC1=CC=CC2OC(=O)C(S(=O)(=O)c3cc4c(OC)cccc4oc3=O)=CC12
InChIInChI=1S/C20H16O8S/c1-25-13-5-3-7-15-11(13)9-17(19(21)27-15)29(23,24)18-10-12-14(26-2)6-4-8-16(12)28-20(18)22/h3-11,15H,1-2H3
InChIKeyRCECTPXEVURYMJ-UHFFFAOYSA-N
XLogP2.10
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-[(5-methoxy-2-oxo-4a,8a-dihydrochromen-3-yl)sulfonyl]chromen-2-one?
The IUPAC name of 5-methoxy-3-[(5-methoxy-2-oxo-4a,8a-dihydrochromen-3-yl)sulfonyl]chromen-2-one (CID 11661631) is 5-methoxy-3-[(5-methoxy-2-oxo-4a,8a-dihydrochromen-3-yl)sulfonyl]chromen-2-one.
What is the SMILES notation for 5-methoxy-3-[(5-methoxy-2-oxo-4a,8a-dihydrochromen-3-yl)sulfonyl]chromen-2-one?
The canonical SMILES for 5-methoxy-3-[(5-methoxy-2-oxo-4a,8a-dihydrochromen-3-yl)sulfonyl]chromen-2-one is COC1=CC=CC2OC(=O)C(S(=O)(=O)c3cc4c(OC)cccc4oc3=O)=CC12.
What is the InChIKey of 5-methoxy-3-[(5-methoxy-2-oxo-4a,8a-dihydrochromen-3-yl)sulfonyl]chromen-2-one?
The InChIKey is RCECTPXEVURYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O8S/c1-25-13-5-3-7-15-11(13)9-17(19(21)27-15)29(23,24)18-10-12-14(26-2)6-4-8-16(12)28-20(18)22/h3-11,15H,1-2H3.
What are the key properties of 5-methoxy-3-[(5-methoxy-2-oxo-4a,8a-dihydrochromen-3-yl)sulfonyl]chromen-2-one?
5-methoxy-3-[(5-methoxy-2-oxo-4a,8a-dihydrochromen-3-yl)sulfonyl]chromen-2-one has a molecular weight of 416.41 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[(5-methoxy-2-oxo-4a,8a-dihydrochromen-3-yl)sulfonyl]chromen-2-one is sourced from PubChem (CID 11661631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).