9-(3-methylbut-2-enoxy)-4-[[9-(3-methylbut-2-enoxy)-7-oxofuro[3,2-g]chromen-6-yl]oxymethyl]furo[3,2-g]chromen-7-one

C33H28O9 — CID 90988868

IUPAC9-(3-methylbut-2-enoxy)-4-[[9-(3-methylbut-2-enoxy)-7-oxofuro[3,2-g]chromen-6-yl]oxymethyl]furo[3,2-g]chromen-7-one
SMILESCC(C)=CCOc1c2occc2cc2cc(OCc3c4ccoc4c(OCC=C(C)C)c4oc(=O)ccc34)c(=O)oc12
InChIInChI=1S/C33H28O9/c1-18(2)7-11-38-31-27-20(9-13-36-27)15-21-16-25(33(35)42-28(21)31)40-17-24-22-5-6-26(34)41-30(22)32(39-12-8-19(3)4)29-23(24)10-14-37-29/h5-10,13-16H,11-12,17H2,1-4H3
InChIKeyOJHZQFABVGGDEC-UHFFFAOYSA-N
MW568.58 g/mol
LogP7.66
Rot. Bonds9

About 9-(3-methylbut-2-enoxy)-4-[[9-(3-methylbut-2-enoxy)-7-oxofuro[3,2-g]chromen-6-yl]oxymethyl]furo[3,2-g]chromen-7-one

9-(3-methylbut-2-enoxy)-4-[[9-(3-methylbut-2-enoxy)-7-oxofuro[3,2-g]chromen-6-yl]oxymethyl]furo[3,2-g]chromen-7-one (PubChem CID 90988868) has the molecular formula C33H28O9 and a molecular weight of 568.58 g/mol. Its IUPAC name is 9-(3-methylbut-2-enoxy)-4-[[9-(3-methylbut-2-enoxy)-7-oxofuro[3,2-g]chromen-6-yl]oxymethyl]furo[3,2-g]chromen-7-one.

Molecular Properties

Compound Name9-(3-methylbut-2-enoxy)-4-[[9-(3-methylbut-2-enoxy)-7-oxofuro[3,2-g]chromen-6-yl]oxymethyl]furo[3,2-g]chromen-7-one
PubChem CID90988868
Molecular FormulaC33H28O9
Molecular Weight568.58 g/mol
Exact Mass568.17
IUPAC Name9-(3-methylbut-2-enoxy)-4-[[9-(3-methylbut-2-enoxy)-7-oxofuro[3,2-g]chromen-6-yl]oxymethyl]furo[3,2-g]chromen-7-one
SMILESCC(C)=CCOc1c2occc2cc2cc(OCc3c4ccoc4c(OCC=C(C)C)c4oc(=O)ccc34)c(=O)oc12
InChIInChI=1S/C33H28O9/c1-18(2)7-11-38-31-27-20(9-13-36-27)15-21-16-25(33(35)42-28(21)31)40-17-24-22-5-6-26(34)41-30(22)32(39-12-8-19(3)4)29-23(24)10-14-37-29/h5-10,13-16H,11-12,17H2,1-4H3
InChIKeyOJHZQFABVGGDEC-UHFFFAOYSA-N
XLogP7.66
TPSA114.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.58
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 9-(3-methylbut-2-enoxy)-4-[[9-(3-methylbut-2-enoxy)-7-oxofuro[3,2-g]chromen-6-yl]oxymethyl]furo[3,2-g]chromen-7-one with MolForge

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Related Compounds

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Sphondin
CID 108104
Pimpinellin
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Phellopterin
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Bergamottin
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Karanjin
CID 100633
Pachyrrhizin
CID 101277

Frequently Asked Questions

What is the IUPAC name of 9-(3-methylbut-2-enoxy)-4-[[9-(3-methylbut-2-enoxy)-7-oxofuro[3,2-g]chromen-6-yl]oxymethyl]furo[3,2-g]chromen-7-one?
The IUPAC name of 9-(3-methylbut-2-enoxy)-4-[[9-(3-methylbut-2-enoxy)-7-oxofuro[3,2-g]chromen-6-yl]oxymethyl]furo[3,2-g]chromen-7-one (CID 90988868) is 9-(3-methylbut-2-enoxy)-4-[[9-(3-methylbut-2-enoxy)-7-oxofuro[3,2-g]chromen-6-yl]oxymethyl]furo[3,2-g]chromen-7-one.
What is the SMILES notation for 9-(3-methylbut-2-enoxy)-4-[[9-(3-methylbut-2-enoxy)-7-oxofuro[3,2-g]chromen-6-yl]oxymethyl]furo[3,2-g]chromen-7-one?
The canonical SMILES for 9-(3-methylbut-2-enoxy)-4-[[9-(3-methylbut-2-enoxy)-7-oxofuro[3,2-g]chromen-6-yl]oxymethyl]furo[3,2-g]chromen-7-one is CC(C)=CCOc1c2occc2cc2cc(OCc3c4ccoc4c(OCC=C(C)C)c4oc(=O)ccc34)c(=O)oc12.
What is the InChIKey of 9-(3-methylbut-2-enoxy)-4-[[9-(3-methylbut-2-enoxy)-7-oxofuro[3,2-g]chromen-6-yl]oxymethyl]furo[3,2-g]chromen-7-one?
The InChIKey is OJHZQFABVGGDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28O9/c1-18(2)7-11-38-31-27-20(9-13-36-27)15-21-16-25(33(35)42-28(21)31)40-17-24-22-5-6-26(34)41-30(22)32(39-12-8-19(3)4)29-23(24)10-14-37-29/h5-10,13-16H,11-12,17H2,1-4H3.
What are the key properties of 9-(3-methylbut-2-enoxy)-4-[[9-(3-methylbut-2-enoxy)-7-oxofuro[3,2-g]chromen-6-yl]oxymethyl]furo[3,2-g]chromen-7-one?
9-(3-methylbut-2-enoxy)-4-[[9-(3-methylbut-2-enoxy)-7-oxofuro[3,2-g]chromen-6-yl]oxymethyl]furo[3,2-g]chromen-7-one has a molecular weight of 568.58 g/mol, XLogP of 7.66, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methylbut-2-enoxy)-4-[[9-(3-methylbut-2-enoxy)-7-oxofuro[3,2-g]chromen-6-yl]oxymethyl]furo[3,2-g]chromen-7-one is sourced from PubChem (CID 90988868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).