9-[(2R)-2-hydroxy-3-[(2R)-3-[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one

C48H44O16 — CID 102412646

About 9-[(2R)-2-hydroxy-3-[(2R)-3-[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one

9-[(2R)-2-hydroxy-3-[(2R)-3-[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one (PubChem CID 102412646) has the molecular formula C48H44O16 and a molecular weight of 876.86 g/mol. Its IUPAC name is 9-[(2R)-2-hydroxy-3-[(2R)-3-[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one.

Molecular Properties

• Compound Name: 9-[(2R)-2-hydroxy-3-[(2R)-3-[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
• PubChem CID: 102412646
• Molecular Formula: C48H44O16
• Molecular Weight: 876.86 g/mol
• Exact Mass: 876.26
• IUPAC Name: 9-[(2R)-2-hydroxy-3-[(2R)-3-[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
• SMILES: CC(C)(O)[C@@H](COc1c2occc2cc2ccc(=O)oc12)OC(C)(C)[C@@H](COc1c2occc2cc2ccc(=O)oc12)OC(C)(C)[C@H](O)COc1c2occc2cc2ccc(=O)oc12
• InChI: InChI=1S/C48H44O16/c1-46(2,53)32(23-58-44-38-29(14-17-55-38)20-26-8-11-35(51)61-41(26)44)63-48(5,6)33(24-59-45-39-30(15-18-56-39)21-27-9-12-36(52)62-42(27)45)64-47(3,4)31(49)22-57-43-37-28(13-16-54-37)19-25-7-10-34(50)60-40(25)43/h7-21,31-33,49,53H,22-24H2,1-6H3/t31-,32-,33-/m1/s1
• InChIKey: FDGAHDVLSOQOKB-WRVRXEDSSA-N
• XLogP: 8.24
• TPSA: 216.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.86
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(2R)-2-hydroxy-3-[(2R)-3-[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one?

The IUPAC name of 9-[(2R)-2-hydroxy-3-[(2R)-3-[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one (CID 102412646) is 9-[(2R)-2-hydroxy-3-[(2R)-3-[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one.

What is the SMILES notation for 9-[(2R)-2-hydroxy-3-[(2R)-3-[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one?

The canonical SMILES for 9-[(2R)-2-hydroxy-3-[(2R)-3-[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one is CC(C)(O)[C@@H](COc1c2occc2cc2ccc(=O)oc12)OC(C)(C)[C@@H](COc1c2occc2cc2ccc(=O)oc12)OC(C)(C)[C@H](O)COc1c2occc2cc2ccc(=O)oc12.

What is the InChIKey of 9-[(2R)-2-hydroxy-3-[(2R)-3-[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one?

The InChIKey is FDGAHDVLSOQOKB-WRVRXEDSSA-N. The full InChI is InChI=1S/C48H44O16/c1-46(2,53)32(23-58-44-38-29(14-17-55-38)20-26-8-11-35(51)61-41(26)44)63-48(5,6)33(24-59-45-39-30(15-18-56-39)21-27-9-12-36(52)62-42(27)45)64-47(3,4)31(49)22-57-43-37-28(13-16-54-37)19-25-7-10-34(50)60-40(25)43/h7-21,31-33,49,53H,22-24H2,1-6H3/t31-,32-,33-/m1/s1.

What are the key properties of 9-[(2R)-2-hydroxy-3-[(2R)-3-[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one?

9-[(2R)-2-hydroxy-3-[(2R)-3-[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one has a molecular weight of 876.86 g/mol, XLogP of 8.24, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R)-2-hydroxy-3-[(2R)-3-[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one is sourced from PubChem (CID 102412646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).