4-[[(2S,4R)-4'-methoxy-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one

C33H30O10 — CID 155558463

IUPAC4-[[(2S,4R)-4'-methoxy-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one
SMILESCOc1c2c(c(OCC=C(C)C)c3occc13)O[C@@]1(C=C2)O[C@H](COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O1
InChIInChI=1S/C33H30O10/c1-18(2)9-13-38-31-29-22(11-15-37-29)27(35-5)21-8-12-33(42-30(21)31)41-25(32(3,4)43-33)17-39-28-19-6-7-26(34)40-24(19)16-23-20(28)10-14-36-23/h6-12,14-16,25H,13,17H2,1-5H3/t25-,33-/m1/s1
InChIKeyZCORTUZSOZPROO-INJOXJOKSA-N
MW586.59 g/mol
LogP6.97
Rot. Bonds7

About 4-[[(2S,4R)-4'-methoxy-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one

4-[[(2S,4R)-4'-methoxy-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one (PubChem CID 155558463) has the molecular formula C33H30O10 and a molecular weight of 586.59 g/mol. Its IUPAC name is 4-[[(2S,4R)-4'-methoxy-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one.

Molecular Properties

Compound Name4-[[(2S,4R)-4'-methoxy-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one
PubChem CID155558463
Molecular FormulaC33H30O10
Molecular Weight586.59 g/mol
Exact Mass586.18
IUPAC Name4-[[(2S,4R)-4'-methoxy-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one
SMILESCOc1c2c(c(OCC=C(C)C)c3occc13)O[C@@]1(C=C2)O[C@H](COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O1
InChIInChI=1S/C33H30O10/c1-18(2)9-13-38-31-29-22(11-15-37-29)27(35-5)21-8-12-33(42-30(21)31)41-25(32(3,4)43-33)17-39-28-19-6-7-26(34)40-24(19)16-23-20(28)10-14-36-23/h6-12,14-16,25H,13,17H2,1-5H3/t25-,33-/m1/s1
InChIKeyZCORTUZSOZPROO-INJOXJOKSA-N
XLogP6.97
TPSA111.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.59
LogP ≤ 56.97
H-Bond Donors ≤ 50
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 4-[[(2S,4R)-4'-methoxy-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one?
The IUPAC name of 4-[[(2S,4R)-4'-methoxy-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one (CID 155558463) is 4-[[(2S,4R)-4'-methoxy-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one.
What is the SMILES notation for 4-[[(2S,4R)-4'-methoxy-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one?
The canonical SMILES for 4-[[(2S,4R)-4'-methoxy-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one is COc1c2c(c(OCC=C(C)C)c3occc13)O[C@@]1(C=C2)O[C@H](COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O1.
What is the InChIKey of 4-[[(2S,4R)-4'-methoxy-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one?
The InChIKey is ZCORTUZSOZPROO-INJOXJOKSA-N. The full InChI is InChI=1S/C33H30O10/c1-18(2)9-13-38-31-29-22(11-15-37-29)27(35-5)21-8-12-33(42-30(21)31)41-25(32(3,4)43-33)17-39-28-19-6-7-26(34)40-24(19)16-23-20(28)10-14-36-23/h6-12,14-16,25H,13,17H2,1-5H3/t25-,33-/m1/s1.
What are the key properties of 4-[[(2S,4R)-4'-methoxy-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one?
4-[[(2S,4R)-4'-methoxy-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one has a molecular weight of 586.59 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4R)-4'-methoxy-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one is sourced from PubChem (CID 155558463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).