11-[2-(tert-butylamino)-1-hydroxyethyl]-4,5,9-trihydroxy-10-(hydroxymethyl)-2,7-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-3,6-dione

C17H23NO9 — CID 140522712

IUPAC11-[2-(tert-butylamino)-1-hydroxyethyl]-4,5,9-trihydroxy-10-(hydroxymethyl)-2,7-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-3,6-dione
SMILESCC(C)(C)NCC(O)c1cc2c(O)c(CO)c1OC(=O)C(O)C(O)C(=O)O2
InChIInChI=1S/C17H23NO9/c1-17(2,3)18-5-9(20)7-4-10-11(21)8(6-19)14(7)27-16(25)13(23)12(22)15(24)26-10/h4,9,12-13,18-23H,5-6H2,1-3H3
InChIKeyMFFFMEVJBPNKFM-UHFFFAOYSA-N
MW385.37 g/mol
LogP-1.15
Rot. Bonds4

About 11-[2-(tert-butylamino)-1-hydroxyethyl]-4,5,9-trihydroxy-10-(hydroxymethyl)-2,7-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-3,6-dione

11-[2-(tert-butylamino)-1-hydroxyethyl]-4,5,9-trihydroxy-10-(hydroxymethyl)-2,7-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-3,6-dione (PubChem CID 140522712) has the molecular formula C17H23NO9 and a molecular weight of 385.37 g/mol. Its IUPAC name is 11-[2-(tert-butylamino)-1-hydroxyethyl]-4,5,9-trihydroxy-10-(hydroxymethyl)-2,7-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-3,6-dione.

Molecular Properties

Compound Name11-[2-(tert-butylamino)-1-hydroxyethyl]-4,5,9-trihydroxy-10-(hydroxymethyl)-2,7-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-3,6-dione
PubChem CID140522712
Molecular FormulaC17H23NO9
Molecular Weight385.37 g/mol
Exact Mass385.14
IUPAC Name11-[2-(tert-butylamino)-1-hydroxyethyl]-4,5,9-trihydroxy-10-(hydroxymethyl)-2,7-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-3,6-dione
SMILESCC(C)(C)NCC(O)c1cc2c(O)c(CO)c1OC(=O)C(O)C(O)C(=O)O2
InChIInChI=1S/C17H23NO9/c1-17(2,3)18-5-9(20)7-4-10-11(21)8(6-19)14(7)27-16(25)13(23)12(22)15(24)26-10/h4,9,12-13,18-23H,5-6H2,1-3H3
InChIKeyMFFFMEVJBPNKFM-UHFFFAOYSA-N
XLogP-1.15
TPSA165.78 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.37
LogP ≤ 5-1.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 11-[2-(tert-butylamino)-1-hydroxyethyl]-4,5,9-trihydroxy-10-(hydroxymethyl)-2,7-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(tert-butylamino)-1-hydroxyethyl]-4,5,9-trihydroxy-10-(hydroxymethyl)-2,7-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-3,6-dione?
The IUPAC name of 11-[2-(tert-butylamino)-1-hydroxyethyl]-4,5,9-trihydroxy-10-(hydroxymethyl)-2,7-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-3,6-dione (CID 140522712) is 11-[2-(tert-butylamino)-1-hydroxyethyl]-4,5,9-trihydroxy-10-(hydroxymethyl)-2,7-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-3,6-dione.
What is the SMILES notation for 11-[2-(tert-butylamino)-1-hydroxyethyl]-4,5,9-trihydroxy-10-(hydroxymethyl)-2,7-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-3,6-dione?
The canonical SMILES for 11-[2-(tert-butylamino)-1-hydroxyethyl]-4,5,9-trihydroxy-10-(hydroxymethyl)-2,7-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-3,6-dione is CC(C)(C)NCC(O)c1cc2c(O)c(CO)c1OC(=O)C(O)C(O)C(=O)O2.
What is the InChIKey of 11-[2-(tert-butylamino)-1-hydroxyethyl]-4,5,9-trihydroxy-10-(hydroxymethyl)-2,7-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-3,6-dione?
The InChIKey is MFFFMEVJBPNKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO9/c1-17(2,3)18-5-9(20)7-4-10-11(21)8(6-19)14(7)27-16(25)13(23)12(22)15(24)26-10/h4,9,12-13,18-23H,5-6H2,1-3H3.
What are the key properties of 11-[2-(tert-butylamino)-1-hydroxyethyl]-4,5,9-trihydroxy-10-(hydroxymethyl)-2,7-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-3,6-dione?
11-[2-(tert-butylamino)-1-hydroxyethyl]-4,5,9-trihydroxy-10-(hydroxymethyl)-2,7-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-3,6-dione has a molecular weight of 385.37 g/mol, XLogP of -1.15, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(tert-butylamino)-1-hydroxyethyl]-4,5,9-trihydroxy-10-(hydroxymethyl)-2,7-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-3,6-dione is sourced from PubChem (CID 140522712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).