(8S)-8-amino-10-benzyl-1,6-dioxacycloundecane-2,5,7,11-tetrone

C16H17NO6 — CID 174780555

IUPAC(8S)-8-amino-10-benzyl-1,6-dioxacycloundecane-2,5,7,11-tetrone
SMILESN[C@H]1CC(Cc2ccccc2)C(=O)OC(=O)CCC(=O)OC1=O
InChIInChI=1S/C16H17NO6/c17-12-9-11(8-10-4-2-1-3-5-10)15(20)22-13(18)6-7-14(19)23-16(12)21/h1-5,11-12H,6-9,17H2/t11?,12-/m0/s1
InChIKeyLSOCAXFRAHNNKO-KIYNQFGBSA-N
MW319.31 g/mol
LogP0.50
Rot. Bonds2

About (8S)-8-amino-10-benzyl-1,6-dioxacycloundecane-2,5,7,11-tetrone

(8S)-8-amino-10-benzyl-1,6-dioxacycloundecane-2,5,7,11-tetrone (PubChem CID 174780555) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is (8S)-8-amino-10-benzyl-1,6-dioxacycloundecane-2,5,7,11-tetrone.

Molecular Properties

Compound Name(8S)-8-amino-10-benzyl-1,6-dioxacycloundecane-2,5,7,11-tetrone
PubChem CID174780555
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name(8S)-8-amino-10-benzyl-1,6-dioxacycloundecane-2,5,7,11-tetrone
SMILESN[C@H]1CC(Cc2ccccc2)C(=O)OC(=O)CCC(=O)OC1=O
InChIInChI=1S/C16H17NO6/c17-12-9-11(8-10-4-2-1-3-5-10)15(20)22-13(18)6-7-14(19)23-16(12)21/h1-5,11-12H,6-9,17H2/t11?,12-/m0/s1
InChIKeyLSOCAXFRAHNNKO-KIYNQFGBSA-N
XLogP0.50
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (8S)-8-amino-10-benzyl-1,6-dioxacycloundecane-2,5,7,11-tetrone?
The IUPAC name of (8S)-8-amino-10-benzyl-1,6-dioxacycloundecane-2,5,7,11-tetrone (CID 174780555) is (8S)-8-amino-10-benzyl-1,6-dioxacycloundecane-2,5,7,11-tetrone.
What is the SMILES notation for (8S)-8-amino-10-benzyl-1,6-dioxacycloundecane-2,5,7,11-tetrone?
The canonical SMILES for (8S)-8-amino-10-benzyl-1,6-dioxacycloundecane-2,5,7,11-tetrone is N[C@H]1CC(Cc2ccccc2)C(=O)OC(=O)CCC(=O)OC1=O.
What is the InChIKey of (8S)-8-amino-10-benzyl-1,6-dioxacycloundecane-2,5,7,11-tetrone?
The InChIKey is LSOCAXFRAHNNKO-KIYNQFGBSA-N. The full InChI is InChI=1S/C16H17NO6/c17-12-9-11(8-10-4-2-1-3-5-10)15(20)22-13(18)6-7-14(19)23-16(12)21/h1-5,11-12H,6-9,17H2/t11?,12-/m0/s1.
What are the key properties of (8S)-8-amino-10-benzyl-1,6-dioxacycloundecane-2,5,7,11-tetrone?
(8S)-8-amino-10-benzyl-1,6-dioxacycloundecane-2,5,7,11-tetrone has a molecular weight of 319.31 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-amino-10-benzyl-1,6-dioxacycloundecane-2,5,7,11-tetrone is sourced from PubChem (CID 174780555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).