4-[[3-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one

C21H18O7 — CID 163023570

IUPAC4-[[3-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
SMILESCC1=CC(CC2(C)OC2COc2c3ccoc3cc3oc(=O)ccc23)OC1=O
InChIInChI=1S/C21H18O7/c1-11-7-12(26-20(11)23)9-21(2)17(28-21)10-25-19-13-3-4-18(22)27-16(13)8-15-14(19)5-6-24-15/h3-8,12,17H,9-10H2,1-2H3
InChIKeyRJCCYQUNRFJCPC-UHFFFAOYSA-N
MW382.37 g/mol
LogP3.34
Rot. Bonds5

About 4-[[3-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one

4-[[3-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one (PubChem CID 163023570) has the molecular formula C21H18O7 and a molecular weight of 382.37 g/mol. Its IUPAC name is 4-[[3-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one.

Molecular Properties

Compound Name4-[[3-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
PubChem CID163023570
Molecular FormulaC21H18O7
Molecular Weight382.37 g/mol
Exact Mass382.11
IUPAC Name4-[[3-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
SMILESCC1=CC(CC2(C)OC2COc2c3ccoc3cc3oc(=O)ccc23)OC1=O
InChIInChI=1S/C21H18O7/c1-11-7-12(26-20(11)23)9-21(2)17(28-21)10-25-19-13-3-4-18(22)27-16(13)8-15-14(19)5-6-24-15/h3-8,12,17H,9-10H2,1-2H3
InChIKeyRJCCYQUNRFJCPC-UHFFFAOYSA-N
XLogP3.34
TPSA91.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one?
The IUPAC name of 4-[[3-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one (CID 163023570) is 4-[[3-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one.
What is the SMILES notation for 4-[[3-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one?
The canonical SMILES for 4-[[3-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one is CC1=CC(CC2(C)OC2COc2c3ccoc3cc3oc(=O)ccc23)OC1=O.
What is the InChIKey of 4-[[3-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one?
The InChIKey is RJCCYQUNRFJCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O7/c1-11-7-12(26-20(11)23)9-21(2)17(28-21)10-25-19-13-3-4-18(22)27-16(13)8-15-14(19)5-6-24-15/h3-8,12,17H,9-10H2,1-2H3.
What are the key properties of 4-[[3-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one?
4-[[3-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one has a molecular weight of 382.37 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one is sourced from PubChem (CID 163023570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).