2-[bis(2-hydroxyethyl)amino]ethanol;2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione

C24H31NO10 — CID 6453219

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)C12C.OCCN(CCO)CCO
InChIInChI=1S/C18H16O7.C6H15NO3/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24;8-4-1-7(2-5-9)3-6-10/h5,11,22-23H,1-4H3;8-10H,1-6H2
InChIKeyRULZVYDQGSZNRR-UHFFFAOYSA-N
MW493.51 g/mol
LogP-0.23
Rot. Bonds8

About 2-[bis(2-hydroxyethyl)amino]ethanol;2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione

2-[bis(2-hydroxyethyl)amino]ethanol;2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (PubChem CID 6453219) has the molecular formula C24H31NO10 and a molecular weight of 493.51 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
PubChem CID6453219
Molecular FormulaC24H31NO10
Molecular Weight493.51 g/mol
Exact Mass493.19
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)C12C.OCCN(CCO)CCO
InChIInChI=1S/C18H16O7.C6H15NO3/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24;8-4-1-7(2-5-9)3-6-10/h5,11,22-23H,1-4H3;8-10H,1-6H2
InChIKeyRULZVYDQGSZNRR-UHFFFAOYSA-N
XLogP-0.23
TPSA181.90 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.51
LogP ≤ 5-0.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (CID 6453219) is 2-[bis(2-hydroxyethyl)amino]ethanol;2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)C12C.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The InChIKey is RULZVYDQGSZNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O7.C6H15NO3/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24;8-4-1-7(2-5-9)3-6-10/h5,11,22-23H,1-4H3;8-10H,1-6H2.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
2-[bis(2-hydroxyethyl)amino]ethanol;2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione has a molecular weight of 493.51 g/mol, XLogP of -0.23, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione is sourced from PubChem (CID 6453219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).