(2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(1-oxido-1-oxo-2,3,4,5-tetrahydrothiophen-3-yl)methylamino]ethylidene]dibenzofuran-1,3-dione

C23H25NO8S — CID 122170124

IUPAC(2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(1-oxido-1-oxo-2,3,4,5-tetrahydrothiophen-3-yl)methylamino]ethylidene]dibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC3CC[S+](=O)([O-])C3)C(=O)C12C
InChIInChI=1S/C23H25NO8S/c1-10-19(27)17(12(3)25)21-18(20(10)28)23(4)15(32-21)7-14(26)16(22(23)29)11(2)24-8-13-5-6-33(30,31)9-13/h7,13H,5-6,8-9H2,1-4H3,(H3-,24,25,26,27,28,29,30,31)
InChIKeyBHVRDUNYKAOQGW-UHFFFAOYSA-N
MW475.52 g/mol
LogP1.81
Rot. Bonds4

About (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(1-oxido-1-oxo-2,3,4,5-tetrahydrothiophen-3-yl)methylamino]ethylidene]dibenzofuran-1,3-dione

(2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(1-oxido-1-oxo-2,3,4,5-tetrahydrothiophen-3-yl)methylamino]ethylidene]dibenzofuran-1,3-dione (PubChem CID 122170124) has the molecular formula C23H25NO8S and a molecular weight of 475.52 g/mol. Its IUPAC name is (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(1-oxido-1-oxo-2,3,4,5-tetrahydrothiophen-3-yl)methylamino]ethylidene]dibenzofuran-1,3-dione.

Molecular Properties

Compound Name(2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(1-oxido-1-oxo-2,3,4,5-tetrahydrothiophen-3-yl)methylamino]ethylidene]dibenzofuran-1,3-dione
PubChem CID122170124
Molecular FormulaC23H25NO8S
Molecular Weight475.52 g/mol
Exact Mass475.13
IUPAC Name(2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(1-oxido-1-oxo-2,3,4,5-tetrahydrothiophen-3-yl)methylamino]ethylidene]dibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC3CC[S+](=O)([O-])C3)C(=O)C12C
InChIInChI=1S/C23H25NO8S/c1-10-19(27)17(12(3)25)21-18(20(10)28)23(4)15(32-21)7-14(26)16(22(23)29)11(2)24-8-13-5-6-33(30,31)9-13/h7,13H,5-6,8-9H2,1-4H3,(H3-,24,25,26,27,28,29,30,31)
InChIKeyBHVRDUNYKAOQGW-UHFFFAOYSA-N
XLogP1.81
TPSA153.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(1-oxido-1-oxo-2,3,4,5-tetrahydrothiophen-3-yl)methylamino]ethylidene]dibenzofuran-1,3-dione?
The IUPAC name of (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(1-oxido-1-oxo-2,3,4,5-tetrahydrothiophen-3-yl)methylamino]ethylidene]dibenzofuran-1,3-dione (CID 122170124) is (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(1-oxido-1-oxo-2,3,4,5-tetrahydrothiophen-3-yl)methylamino]ethylidene]dibenzofuran-1,3-dione.
What is the SMILES notation for (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(1-oxido-1-oxo-2,3,4,5-tetrahydrothiophen-3-yl)methylamino]ethylidene]dibenzofuran-1,3-dione?
The canonical SMILES for (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(1-oxido-1-oxo-2,3,4,5-tetrahydrothiophen-3-yl)methylamino]ethylidene]dibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC3CC[S+](=O)([O-])C3)C(=O)C12C.
What is the InChIKey of (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(1-oxido-1-oxo-2,3,4,5-tetrahydrothiophen-3-yl)methylamino]ethylidene]dibenzofuran-1,3-dione?
The InChIKey is BHVRDUNYKAOQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO8S/c1-10-19(27)17(12(3)25)21-18(20(10)28)23(4)15(32-21)7-14(26)16(22(23)29)11(2)24-8-13-5-6-33(30,31)9-13/h7,13H,5-6,8-9H2,1-4H3,(H3-,24,25,26,27,28,29,30,31).
What are the key properties of (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(1-oxido-1-oxo-2,3,4,5-tetrahydrothiophen-3-yl)methylamino]ethylidene]dibenzofuran-1,3-dione?
(2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(1-oxido-1-oxo-2,3,4,5-tetrahydrothiophen-3-yl)methylamino]ethylidene]dibenzofuran-1,3-dione has a molecular weight of 475.52 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(1-oxido-1-oxo-2,3,4,5-tetrahydrothiophen-3-yl)methylamino]ethylidene]dibenzofuran-1,3-dione is sourced from PubChem (CID 122170124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).