9-[(2R)-3-butoxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one

C21H26O7 — CID 70697917

IUPAC9-[(2R)-3-butoxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
SMILESCCCCOC(C)(C)[C@H](O)COc1c2occc2c(OC)c2ccc(=O)oc12
InChIInChI=1S/C21H26O7/c1-5-6-10-27-21(2,3)15(22)12-26-20-18-14(9-11-25-18)17(24-4)13-7-8-16(23)28-19(13)20/h7-9,11,15,22H,5-6,10,12H2,1-4H3/t15-/m1/s1
InChIKeyHYFWQORTIZQRLZ-OAHLLOKOSA-N
MW390.43 g/mol
LogP3.88
Rot. Bonds9

About 9-[(2R)-3-butoxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one

9-[(2R)-3-butoxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one (PubChem CID 70697917) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is 9-[(2R)-3-butoxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one.

Molecular Properties

Compound Name9-[(2R)-3-butoxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
PubChem CID70697917
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name9-[(2R)-3-butoxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
SMILESCCCCOC(C)(C)[C@H](O)COc1c2occc2c(OC)c2ccc(=O)oc12
InChIInChI=1S/C21H26O7/c1-5-6-10-27-21(2,3)15(22)12-26-20-18-14(9-11-25-18)17(24-4)13-7-8-16(23)28-19(13)20/h7-9,11,15,22H,5-6,10,12H2,1-4H3/t15-/m1/s1
InChIKeyHYFWQORTIZQRLZ-OAHLLOKOSA-N
XLogP3.88
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(2R)-3-butoxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one?
The IUPAC name of 9-[(2R)-3-butoxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one (CID 70697917) is 9-[(2R)-3-butoxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one.
What is the SMILES notation for 9-[(2R)-3-butoxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one?
The canonical SMILES for 9-[(2R)-3-butoxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one is CCCCOC(C)(C)[C@H](O)COc1c2occc2c(OC)c2ccc(=O)oc12.
What is the InChIKey of 9-[(2R)-3-butoxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one?
The InChIKey is HYFWQORTIZQRLZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26O7/c1-5-6-10-27-21(2,3)15(22)12-26-20-18-14(9-11-25-18)17(24-4)13-7-8-16(23)28-19(13)20/h7-9,11,15,22H,5-6,10,12H2,1-4H3/t15-/m1/s1.
What are the key properties of 9-[(2R)-3-butoxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one?
9-[(2R)-3-butoxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one has a molecular weight of 390.43 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R)-3-butoxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 70697917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).