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

C25H22O7S — CID 118721728

IUPAC(9bR)-2-acetyl-6-(2-benzylsulfanylacetyl)-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one
SMILESCC(=O)C1=C(O)C=C2Oc3c(C(=O)CSCc4ccccc4)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIInChI=1S/C25H22O7S/c1-12-21(29)19(16(28)11-33-10-14-7-5-4-6-8-14)23-20(22(12)30)25(3)17(32-23)9-15(27)18(13(2)26)24(25)31/h4-9,27,29-30H,10-11H2,1-3H3/t25-/m0/s1
InChIKeyDTOGHAGDSJCKHP-VWLOTQADSA-N
MW466.51 g/mol
LogP4.04
Rot. Bonds6

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

(9bR)-2-acetyl-6-(2-benzylsulfanylacetyl)-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one (PubChem CID 118721728) has the molecular formula C25H22O7S and a molecular weight of 466.51 g/mol. Its IUPAC name is (9bR)-2-acetyl-6-(2-benzylsulfanylacetyl)-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one.

Molecular Properties

Compound Name(9bR)-2-acetyl-6-(2-benzylsulfanylacetyl)-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one
PubChem CID118721728
Molecular FormulaC25H22O7S
Molecular Weight466.51 g/mol
Exact Mass466.11
IUPAC Name(9bR)-2-acetyl-6-(2-benzylsulfanylacetyl)-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one
SMILESCC(=O)C1=C(O)C=C2Oc3c(C(=O)CSCc4ccccc4)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIInChI=1S/C25H22O7S/c1-12-21(29)19(16(28)11-33-10-14-7-5-4-6-8-14)23-20(22(12)30)25(3)17(32-23)9-15(27)18(13(2)26)24(25)31/h4-9,27,29-30H,10-11H2,1-3H3/t25-/m0/s1
InChIKeyDTOGHAGDSJCKHP-VWLOTQADSA-N
XLogP4.04
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 (9bR)-2-acetyl-6-(2-benzylsulfanylacetyl)-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one?
The IUPAC name of (9bR)-2-acetyl-6-(2-benzylsulfanylacetyl)-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one (CID 118721728) is (9bR)-2-acetyl-6-(2-benzylsulfanylacetyl)-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one.
What is the SMILES notation for (9bR)-2-acetyl-6-(2-benzylsulfanylacetyl)-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one?
The canonical SMILES for (9bR)-2-acetyl-6-(2-benzylsulfanylacetyl)-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one is CC(=O)C1=C(O)C=C2Oc3c(C(=O)CSCc4ccccc4)c(O)c(C)c(O)c3[C@@]2(C)C1=O.
What is the InChIKey of (9bR)-2-acetyl-6-(2-benzylsulfanylacetyl)-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one?
The InChIKey is DTOGHAGDSJCKHP-VWLOTQADSA-N. The full InChI is InChI=1S/C25H22O7S/c1-12-21(29)19(16(28)11-33-10-14-7-5-4-6-8-14)23-20(22(12)30)25(3)17(32-23)9-15(27)18(13(2)26)24(25)31/h4-9,27,29-30H,10-11H2,1-3H3/t25-/m0/s1.
What are the key properties of (9bR)-2-acetyl-6-(2-benzylsulfanylacetyl)-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one?
(9bR)-2-acetyl-6-(2-benzylsulfanylacetyl)-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one has a molecular weight of 466.51 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9bR)-2-acetyl-6-(2-benzylsulfanylacetyl)-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one is sourced from PubChem (CID 118721728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).