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

C22H23NO8S — CID 171135510

IUPAC(9bR)-6-acetyl-2-[1-[(1,1-dioxothiolan-3-yl)amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NC3CCS(=O)(=O)C3)C(=O)[C@@]12C
InChIInChI=1S/C22H23NO8S/c1-9-18(26)16(11(3)24)20-17(19(9)27)22(4)14(31-20)7-13(25)15(21(22)28)10(2)23-12-5-6-32(29,30)8-12/h7,12,23,26-27H,5-6,8H2,1-4H3/t12?,22-/m0/s1
InChIKeyJDOKAFDCPQDTJQ-BOSPWLJNSA-N
MW461.49 g/mol
LogP1.35
Rot. Bonds3

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

(9bR)-6-acetyl-2-[1-[(1,1-dioxothiolan-3-yl)amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (PubChem CID 171135510) has the molecular formula C22H23NO8S and a molecular weight of 461.49 g/mol. Its IUPAC name is (9bR)-6-acetyl-2-[1-[(1,1-dioxothiolan-3-yl)amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.

Molecular Properties

Compound Name(9bR)-6-acetyl-2-[1-[(1,1-dioxothiolan-3-yl)amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
PubChem CID171135510
Molecular FormulaC22H23NO8S
Molecular Weight461.49 g/mol
Exact Mass461.11
IUPAC Name(9bR)-6-acetyl-2-[1-[(1,1-dioxothiolan-3-yl)amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NC3CCS(=O)(=O)C3)C(=O)[C@@]12C
InChIInChI=1S/C22H23NO8S/c1-9-18(26)16(11(3)24)20-17(19(9)27)22(4)14(31-20)7-13(25)15(21(22)28)10(2)23-12-5-6-32(29,30)8-12/h7,12,23,26-27H,5-6,8H2,1-4H3/t12?,22-/m0/s1
InChIKeyJDOKAFDCPQDTJQ-BOSPWLJNSA-N
XLogP1.35
TPSA147.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 51.35
H-Bond Donors ≤ 53
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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Related Compounds

(9bR)-6-acetyl-7,9-dihydroxy-2-[1-[(4-hydroxythiolan-3-yl)amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 171135553
6-acetyl-7,9-dihydroxy-2-(1-methoxyethylidene)-8,9b-dimethyldibenzofuran-1,3-dione
CID 163192818
N-[4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]phenyl]acetamide
CID 163021379
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2S)-oxolan-2-yl]methylamino]ethylidene]dibenzofuran-1,3-dione
CID 124878643
(2E,9bR)-6-acetyl-2-[1-(3-aminopropylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 11555347
(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
5-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]pentanoic acid
CID 124878785
(2E,9bR)-6-acetyl-2-[1-(8-aminooctylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 11548782
6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(3-phenylpropylamino)ethylidene]dibenzofuran-1,3-dione
CID 163089864
2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]acetic acid;N,N-diethylethanamine
CID 72706952
5-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-2-hydroxy-3-methylbenzoic acid
CID 163093533
2-[4-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]phenyl]acetic acid
CID 171138463

Frequently Asked Questions

What is the IUPAC name of (9bR)-6-acetyl-2-[1-[(1,1-dioxothiolan-3-yl)amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The IUPAC name of (9bR)-6-acetyl-2-[1-[(1,1-dioxothiolan-3-yl)amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (CID 171135510) is (9bR)-6-acetyl-2-[1-[(1,1-dioxothiolan-3-yl)amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.
What is the SMILES notation for (9bR)-6-acetyl-2-[1-[(1,1-dioxothiolan-3-yl)amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The canonical SMILES for (9bR)-6-acetyl-2-[1-[(1,1-dioxothiolan-3-yl)amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NC3CCS(=O)(=O)C3)C(=O)[C@@]12C.
What is the InChIKey of (9bR)-6-acetyl-2-[1-[(1,1-dioxothiolan-3-yl)amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The InChIKey is JDOKAFDCPQDTJQ-BOSPWLJNSA-N. The full InChI is InChI=1S/C22H23NO8S/c1-9-18(26)16(11(3)24)20-17(19(9)27)22(4)14(31-20)7-13(25)15(21(22)28)10(2)23-12-5-6-32(29,30)8-12/h7,12,23,26-27H,5-6,8H2,1-4H3/t12?,22-/m0/s1.
What are the key properties of (9bR)-6-acetyl-2-[1-[(1,1-dioxothiolan-3-yl)amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
(9bR)-6-acetyl-2-[1-[(1,1-dioxothiolan-3-yl)amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione has a molecular weight of 461.49 g/mol, XLogP of 1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9bR)-6-acetyl-2-[1-[(1,1-dioxothiolan-3-yl)amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione is sourced from PubChem (CID 171135510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).