6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[C-methyl-N-(2-sulfanylethyl)carbonimidoyl]dibenzofuran-1,3-dione

C20H21NO6S — CID 123157720

IUPAC6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[C-methyl-N-(2-sulfanylethyl)carbonimidoyl]dibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(/C(C)=N/CCS)C(=O)C12C
InChIInChI=1S/C20H21NO6S/c1-8-16(24)14(10(3)22)18-15(17(8)25)20(4)12(27-18)7-11(23)13(19(20)26)9(2)21-5-6-28/h7,13,24-25,28H,5-6H2,1-4H3/b21-9+
InChIKeyOUDYVYRIMUGMBU-ZVBGSRNCSA-N
MW403.46 g/mol
LogP2.30
Rot. Bonds4

About 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[C-methyl-N-(2-sulfanylethyl)carbonimidoyl]dibenzofuran-1,3-dione

6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[C-methyl-N-(2-sulfanylethyl)carbonimidoyl]dibenzofuran-1,3-dione (PubChem CID 123157720) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[C-methyl-N-(2-sulfanylethyl)carbonimidoyl]dibenzofuran-1,3-dione.

Molecular Properties

Compound Name6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[C-methyl-N-(2-sulfanylethyl)carbonimidoyl]dibenzofuran-1,3-dione
PubChem CID123157720
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[C-methyl-N-(2-sulfanylethyl)carbonimidoyl]dibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(/C(C)=N/CCS)C(=O)C12C
InChIInChI=1S/C20H21NO6S/c1-8-16(24)14(10(3)22)18-15(17(8)25)20(4)12(27-18)7-11(23)13(19(20)26)9(2)21-5-6-28/h7,13,24-25,28H,5-6H2,1-4H3/b21-9+
InChIKeyOUDYVYRIMUGMBU-ZVBGSRNCSA-N
XLogP2.30
TPSA113.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Usnicacidsodium
CID 87964517
2-[bis(2-hydroxyethyl)amino]ethanol;2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 6453219
N-[(E)-1-[(9bS)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-yl]ethylideneamino]pyridine-4-carboxamide
CID 11431186
sodium 4,8-diacetyl-3-hydroxy-2,9a-dimethyl-7,9-dioxodibenzofuran-1-olate
CID 23688959
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(2-sulfanylethylamino)ethylidene]dibenzofuran-1,3-dione
CID 71582962
(2E,9bR)-6-acetyl-2-[1-(3-aminopropylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 11555347
copper;bis(2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one)
CID 71300508
(2E,9bR)-6-acetyl-2-[1-[2-(diethylamino)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 71497135
6-acetyl-7,9-dihydroxy-2-(1-methoxyethylidene)-8,9b-dimethyldibenzofuran-1,3-dione
CID 163192818
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-hydroxyethoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 110207677
(2E,9bR)-6-acetyl-2-[1-(8-aminooctylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 11548782
5-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]pentanoic acid
CID 124878785

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[C-methyl-N-(2-sulfanylethyl)carbonimidoyl]dibenzofuran-1,3-dione?
The IUPAC name of 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[C-methyl-N-(2-sulfanylethyl)carbonimidoyl]dibenzofuran-1,3-dione (CID 123157720) is 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[C-methyl-N-(2-sulfanylethyl)carbonimidoyl]dibenzofuran-1,3-dione.
What is the SMILES notation for 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[C-methyl-N-(2-sulfanylethyl)carbonimidoyl]dibenzofuran-1,3-dione?
The canonical SMILES for 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[C-methyl-N-(2-sulfanylethyl)carbonimidoyl]dibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(/C(C)=N/CCS)C(=O)C12C.
What is the InChIKey of 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[C-methyl-N-(2-sulfanylethyl)carbonimidoyl]dibenzofuran-1,3-dione?
The InChIKey is OUDYVYRIMUGMBU-ZVBGSRNCSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-8-16(24)14(10(3)22)18-15(17(8)25)20(4)12(27-18)7-11(23)13(19(20)26)9(2)21-5-6-28/h7,13,24-25,28H,5-6H2,1-4H3/b21-9+.
What are the key properties of 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[C-methyl-N-(2-sulfanylethyl)carbonimidoyl]dibenzofuran-1,3-dione?
6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[C-methyl-N-(2-sulfanylethyl)carbonimidoyl]dibenzofuran-1,3-dione has a molecular weight of 403.46 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[C-methyl-N-(2-sulfanylethyl)carbonimidoyl]dibenzofuran-1,3-dione is sourced from PubChem (CID 123157720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).