(9bS)-2-acetyl-3,7,9-trihydroxy-6-(1-hydroxyethyl)-8,9b-dimethyldibenzofuran-1-one

C18H18O7 — CID 10736339

IUPAC(9bS)-2-acetyl-3,7,9-trihydroxy-6-(1-hydroxyethyl)-8,9b-dimethyldibenzofuran-1-one
SMILESCC(=O)C1=C(O)C=C2Oc3c(C(C)O)c(O)c(C)c(O)c3[C@]2(C)C1=O
InChIInChI=1S/C18H18O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,8,20-23H,1-4H3/t8?,18-/m1/s1
InChIKeyILXUFRXSKKCWNA-MDNBJBEASA-N
MW346.34 g/mol
LogP1.98
Rot. Bonds2

About (9bS)-2-acetyl-3,7,9-trihydroxy-6-(1-hydroxyethyl)-8,9b-dimethyldibenzofuran-1-one

(9bS)-2-acetyl-3,7,9-trihydroxy-6-(1-hydroxyethyl)-8,9b-dimethyldibenzofuran-1-one (PubChem CID 10736339) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is (9bS)-2-acetyl-3,7,9-trihydroxy-6-(1-hydroxyethyl)-8,9b-dimethyldibenzofuran-1-one.

Molecular Properties

Compound Name(9bS)-2-acetyl-3,7,9-trihydroxy-6-(1-hydroxyethyl)-8,9b-dimethyldibenzofuran-1-one
PubChem CID10736339
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Name(9bS)-2-acetyl-3,7,9-trihydroxy-6-(1-hydroxyethyl)-8,9b-dimethyldibenzofuran-1-one
SMILESCC(=O)C1=C(O)C=C2Oc3c(C(C)O)c(O)c(C)c(O)c3[C@]2(C)C1=O
InChIInChI=1S/C18H18O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,8,20-23H,1-4H3/t8?,18-/m1/s1
InChIKeyILXUFRXSKKCWNA-MDNBJBEASA-N
XLogP1.98
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9bS)-2-acetyl-3,7,9-trihydroxy-6-(1-hydroxyethyl)-8,9b-dimethyldibenzofuran-1-one?
The IUPAC name of (9bS)-2-acetyl-3,7,9-trihydroxy-6-(1-hydroxyethyl)-8,9b-dimethyldibenzofuran-1-one (CID 10736339) is (9bS)-2-acetyl-3,7,9-trihydroxy-6-(1-hydroxyethyl)-8,9b-dimethyldibenzofuran-1-one.
What is the SMILES notation for (9bS)-2-acetyl-3,7,9-trihydroxy-6-(1-hydroxyethyl)-8,9b-dimethyldibenzofuran-1-one?
The canonical SMILES for (9bS)-2-acetyl-3,7,9-trihydroxy-6-(1-hydroxyethyl)-8,9b-dimethyldibenzofuran-1-one is CC(=O)C1=C(O)C=C2Oc3c(C(C)O)c(O)c(C)c(O)c3[C@]2(C)C1=O.
What is the InChIKey of (9bS)-2-acetyl-3,7,9-trihydroxy-6-(1-hydroxyethyl)-8,9b-dimethyldibenzofuran-1-one?
The InChIKey is ILXUFRXSKKCWNA-MDNBJBEASA-N. The full InChI is InChI=1S/C18H18O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,8,20-23H,1-4H3/t8?,18-/m1/s1.
What are the key properties of (9bS)-2-acetyl-3,7,9-trihydroxy-6-(1-hydroxyethyl)-8,9b-dimethyldibenzofuran-1-one?
(9bS)-2-acetyl-3,7,9-trihydroxy-6-(1-hydroxyethyl)-8,9b-dimethyldibenzofuran-1-one has a molecular weight of 346.34 g/mol, XLogP of 1.98, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9bS)-2-acetyl-3,7,9-trihydroxy-6-(1-hydroxyethyl)-8,9b-dimethyldibenzofuran-1-one is sourced from PubChem (CID 10736339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).