(9bS)-2,6-diacetyl-3,9-dihydroxy-7,8,9b-trimethyldibenzofuran-1-one

C19H18O6 — CID 155567890

IUPAC(9bS)-2,6-diacetyl-3,9-dihydroxy-7,8,9b-trimethyldibenzofuran-1-one
SMILESCC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(C)c(C)c(O)c3[C@]2(C)C1=O
InChIInChI=1S/C19H18O6/c1-7-8(2)16(23)15-17(13(7)9(3)20)25-12-6-11(22)14(10(4)21)18(24)19(12,15)5/h6,22-23H,1-5H3/t19-/m1/s1
InChIKeyPDRITLAKILJMKL-LJQANCHMSA-N
MW342.35 g/mol
LogP2.73
Rot. Bonds2

About (9bS)-2,6-diacetyl-3,9-dihydroxy-7,8,9b-trimethyldibenzofuran-1-one

(9bS)-2,6-diacetyl-3,9-dihydroxy-7,8,9b-trimethyldibenzofuran-1-one (PubChem CID 155567890) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is (9bS)-2,6-diacetyl-3,9-dihydroxy-7,8,9b-trimethyldibenzofuran-1-one.

Molecular Properties

Compound Name(9bS)-2,6-diacetyl-3,9-dihydroxy-7,8,9b-trimethyldibenzofuran-1-one
PubChem CID155567890
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name(9bS)-2,6-diacetyl-3,9-dihydroxy-7,8,9b-trimethyldibenzofuran-1-one
SMILESCC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(C)c(C)c(O)c3[C@]2(C)C1=O
InChIInChI=1S/C19H18O6/c1-7-8(2)16(23)15-17(13(7)9(3)20)25-12-6-11(22)14(10(4)21)18(24)19(12,15)5/h6,22-23H,1-5H3/t19-/m1/s1
InChIKeyPDRITLAKILJMKL-LJQANCHMSA-N
XLogP2.73
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

copper;bis(2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one)
CID 71300508
(9bS)-2-acetyl-3,7,9-trihydroxy-6-(1-hydroxyethyl)-8,9b-dimethyldibenzofuran-1-one
CID 10736339
8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 10019578
(9bR)-2-acetyl-6-(2-benzylsulfanylacetyl)-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one
CID 118721728
6-acetyl-7,9-dihydroxy-2-(1-methoxyethylidene)-8,9b-dimethyldibenzofuran-1,3-dione
CID 163192818
(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-N-[(4-methoxy-2,3-dimethylphenyl)methyl]-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 86627121
(9bS)-2-acetyl-3,7,9-trihydroxy-8,9b-dimethyl-6-[(E)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoyl]dibenzofuran-1-one
CID 171353255
N-[4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]phenyl]acetamide
CID 163021379
N-[4-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]phenyl]acetamide
CID 127252958
(8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-yl)urea
CID 88509801
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(2-sulfanylethylamino)ethylidene]dibenzofuran-1,3-dione
CID 71582962
(9aS)-8-acetyl-N-[(3-fluoro-2-methylphenyl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
CID 87502911

Frequently Asked Questions

What is the IUPAC name of (9bS)-2,6-diacetyl-3,9-dihydroxy-7,8,9b-trimethyldibenzofuran-1-one?
The IUPAC name of (9bS)-2,6-diacetyl-3,9-dihydroxy-7,8,9b-trimethyldibenzofuran-1-one (CID 155567890) is (9bS)-2,6-diacetyl-3,9-dihydroxy-7,8,9b-trimethyldibenzofuran-1-one.
What is the SMILES notation for (9bS)-2,6-diacetyl-3,9-dihydroxy-7,8,9b-trimethyldibenzofuran-1-one?
The canonical SMILES for (9bS)-2,6-diacetyl-3,9-dihydroxy-7,8,9b-trimethyldibenzofuran-1-one is CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(C)c(C)c(O)c3[C@]2(C)C1=O.
What is the InChIKey of (9bS)-2,6-diacetyl-3,9-dihydroxy-7,8,9b-trimethyldibenzofuran-1-one?
The InChIKey is PDRITLAKILJMKL-LJQANCHMSA-N. The full InChI is InChI=1S/C19H18O6/c1-7-8(2)16(23)15-17(13(7)9(3)20)25-12-6-11(22)14(10(4)21)18(24)19(12,15)5/h6,22-23H,1-5H3/t19-/m1/s1.
What are the key properties of (9bS)-2,6-diacetyl-3,9-dihydroxy-7,8,9b-trimethyldibenzofuran-1-one?
(9bS)-2,6-diacetyl-3,9-dihydroxy-7,8,9b-trimethyldibenzofuran-1-one has a molecular weight of 342.35 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9bS)-2,6-diacetyl-3,9-dihydroxy-7,8,9b-trimethyldibenzofuran-1-one is sourced from PubChem (CID 155567890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).