(9bR)-6-acetyl-7,9-dihydroxy-2-[1-[(4-hydroxythiolan-3-yl)amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione

C22H23NO7S — CID 171135553

IUPAC(9bR)-6-acetyl-7,9-dihydroxy-2-[1-[(4-hydroxythiolan-3-yl)amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NC3CSCC3O)C(=O)[C@@]12C
InChIInChI=1S/C22H23NO7S/c1-8-18(27)16(10(3)24)20-17(19(8)28)22(4)14(30-20)5-12(25)15(21(22)29)9(2)23-11-6-31-7-13(11)26/h5,11,13,23,26-28H,6-7H2,1-4H3/t11?,13?,22-/m0/s1
InChIKeyZLCUAISAQVPXBL-JJOMBDOASA-N
MW445.49 g/mol
LogP1.63
Rot. Bonds3

About (9bR)-6-acetyl-7,9-dihydroxy-2-[1-[(4-hydroxythiolan-3-yl)amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione

(9bR)-6-acetyl-7,9-dihydroxy-2-[1-[(4-hydroxythiolan-3-yl)amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione (PubChem CID 171135553) has the molecular formula C22H23NO7S and a molecular weight of 445.49 g/mol. Its IUPAC name is (9bR)-6-acetyl-7,9-dihydroxy-2-[1-[(4-hydroxythiolan-3-yl)amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione.

Molecular Properties

Compound Name(9bR)-6-acetyl-7,9-dihydroxy-2-[1-[(4-hydroxythiolan-3-yl)amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
PubChem CID171135553
Molecular FormulaC22H23NO7S
Molecular Weight445.49 g/mol
Exact Mass445.12
IUPAC Name(9bR)-6-acetyl-7,9-dihydroxy-2-[1-[(4-hydroxythiolan-3-yl)amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NC3CSCC3O)C(=O)[C@@]12C
InChIInChI=1S/C22H23NO7S/c1-8-18(27)16(10(3)24)20-17(19(8)28)22(4)14(30-20)5-12(25)15(21(22)29)9(2)23-11-6-31-7-13(11)26/h5,11,13,23,26-28H,6-7H2,1-4H3/t11?,13?,22-/m0/s1
InChIKeyZLCUAISAQVPXBL-JJOMBDOASA-N
XLogP1.63
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 (9bR)-6-acetyl-7,9-dihydroxy-2-[1-[(4-hydroxythiolan-3-yl)amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?
The IUPAC name of (9bR)-6-acetyl-7,9-dihydroxy-2-[1-[(4-hydroxythiolan-3-yl)amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione (CID 171135553) is (9bR)-6-acetyl-7,9-dihydroxy-2-[1-[(4-hydroxythiolan-3-yl)amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione.
What is the SMILES notation for (9bR)-6-acetyl-7,9-dihydroxy-2-[1-[(4-hydroxythiolan-3-yl)amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?
The canonical SMILES for (9bR)-6-acetyl-7,9-dihydroxy-2-[1-[(4-hydroxythiolan-3-yl)amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NC3CSCC3O)C(=O)[C@@]12C.
What is the InChIKey of (9bR)-6-acetyl-7,9-dihydroxy-2-[1-[(4-hydroxythiolan-3-yl)amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?
The InChIKey is ZLCUAISAQVPXBL-JJOMBDOASA-N. The full InChI is InChI=1S/C22H23NO7S/c1-8-18(27)16(10(3)24)20-17(19(8)28)22(4)14(30-20)5-12(25)15(21(22)29)9(2)23-11-6-31-7-13(11)26/h5,11,13,23,26-28H,6-7H2,1-4H3/t11?,13?,22-/m0/s1.
What are the key properties of (9bR)-6-acetyl-7,9-dihydroxy-2-[1-[(4-hydroxythiolan-3-yl)amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?
(9bR)-6-acetyl-7,9-dihydroxy-2-[1-[(4-hydroxythiolan-3-yl)amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione has a molecular weight of 445.49 g/mol, XLogP of 1.63, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9bR)-6-acetyl-7,9-dihydroxy-2-[1-[(4-hydroxythiolan-3-yl)amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione is sourced from PubChem (CID 171135553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).