9-[2-[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one

C32H28O10 — CID 10030966

IUPAC9-[2-[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one
SMILESC=C(C)C(COc1c2occc2cc2ccc(=O)oc12)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12
InChIInChI=1S/C32H28O10/c1-17(2)22(15-38-30-26-20(9-11-36-26)13-18-5-7-24(34)40-28(18)30)42-32(3,4)23(33)16-39-31-27-21(10-12-37-27)14-19-6-8-25(35)41-29(19)31/h5-14,22-23,33H,1,15-16H2,2-4H3
InChIKeyAVODUFXCUYKMAY-UHFFFAOYSA-N
MW572.57 g/mol
LogP5.95
Rot. Bonds10

About 9-[2-[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one

9-[2-[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one (PubChem CID 10030966) has the molecular formula C32H28O10 and a molecular weight of 572.57 g/mol. Its IUPAC name is 9-[2-[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one.

Molecular Properties

Compound Name9-[2-[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one
PubChem CID10030966
Molecular FormulaC32H28O10
Molecular Weight572.57 g/mol
Exact Mass572.17
IUPAC Name9-[2-[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one
SMILESC=C(C)C(COc1c2occc2cc2ccc(=O)oc12)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12
InChIInChI=1S/C32H28O10/c1-17(2)22(15-38-30-26-20(9-11-36-26)13-18-5-7-24(34)40-28(18)30)42-32(3,4)23(33)16-39-31-27-21(10-12-37-27)14-19-6-8-25(35)41-29(19)31/h5-14,22-23,33H,1,15-16H2,2-4H3
InChIKeyAVODUFXCUYKMAY-UHFFFAOYSA-N
XLogP5.95
TPSA134.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.57
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one?
The IUPAC name of 9-[2-[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one (CID 10030966) is 9-[2-[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one.
What is the SMILES notation for 9-[2-[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one?
The canonical SMILES for 9-[2-[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one is C=C(C)C(COc1c2occc2cc2ccc(=O)oc12)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12.
What is the InChIKey of 9-[2-[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one?
The InChIKey is AVODUFXCUYKMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O10/c1-17(2)22(15-38-30-26-20(9-11-36-26)13-18-5-7-24(34)40-28(18)30)42-32(3,4)23(33)16-39-31-27-21(10-12-37-27)14-19-6-8-25(35)41-29(19)31/h5-14,22-23,33H,1,15-16H2,2-4H3.
What are the key properties of 9-[2-[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one?
9-[2-[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one has a molecular weight of 572.57 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one is sourced from PubChem (CID 10030966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).