(4S,5S,6R)-4,5-diacetyl-6-[(1R)-1-azido-1,2-dihydroxyethyl]-4,5,6-trihydroxyoctane-2,3,7-trione

C14H19N3O10 — CID 154305205

IUPAC(4S,5S,6R)-4,5-diacetyl-6-[(1R)-1-azido-1,2-dihydroxyethyl]-4,5,6-trihydroxyoctane-2,3,7-trione
SMILESCC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@](O)(C(C)=O)[C@](O)(CO)N=[N+]=[N-]
InChIInChI=1S/C14H19N3O10/c1-6(19)10(23)12(25,7(2)20)14(27,9(4)22)13(26,8(3)21)11(24,5-18)16-17-15/h18,24-27H,5H2,1-4H3/t11-,12+,13+,14-/m1/s1
InChIKeyWQQYRLRGSVFTOB-ZOBORPQBSA-N
MW389.32 g/mol
LogP-2.90
Rot. Bonds10

About (4S,5S,6R)-4,5-diacetyl-6-[(1R)-1-azido-1,2-dihydroxyethyl]-4,5,6-trihydroxyoctane-2,3,7-trione

(4S,5S,6R)-4,5-diacetyl-6-[(1R)-1-azido-1,2-dihydroxyethyl]-4,5,6-trihydroxyoctane-2,3,7-trione (PubChem CID 154305205) has the molecular formula C14H19N3O10 and a molecular weight of 389.32 g/mol. Its IUPAC name is (4S,5S,6R)-4,5-diacetyl-6-[(1R)-1-azido-1,2-dihydroxyethyl]-4,5,6-trihydroxyoctane-2,3,7-trione.

Molecular Properties

Compound Name(4S,5S,6R)-4,5-diacetyl-6-[(1R)-1-azido-1,2-dihydroxyethyl]-4,5,6-trihydroxyoctane-2,3,7-trione
PubChem CID154305205
Molecular FormulaC14H19N3O10
Molecular Weight389.32 g/mol
Exact Mass389.11
IUPAC Name(4S,5S,6R)-4,5-diacetyl-6-[(1R)-1-azido-1,2-dihydroxyethyl]-4,5,6-trihydroxyoctane-2,3,7-trione
SMILESCC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@](O)(C(C)=O)[C@](O)(CO)N=[N+]=[N-]
InChIInChI=1S/C14H19N3O10/c1-6(19)10(23)12(25,7(2)20)14(27,9(4)22)13(26,8(3)21)11(24,5-18)16-17-15/h18,24-27H,5H2,1-4H3/t11-,12+,13+,14-/m1/s1
InChIKeyWQQYRLRGSVFTOB-ZOBORPQBSA-N
XLogP-2.90
TPSA235.26 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.32
LogP ≤ 5-2.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-4,5-diacetyl-6-[(1R)-1-azido-1,2-dihydroxyethyl]-4,5,6-trihydroxyoctane-2,3,7-trione?
The IUPAC name of (4S,5S,6R)-4,5-diacetyl-6-[(1R)-1-azido-1,2-dihydroxyethyl]-4,5,6-trihydroxyoctane-2,3,7-trione (CID 154305205) is (4S,5S,6R)-4,5-diacetyl-6-[(1R)-1-azido-1,2-dihydroxyethyl]-4,5,6-trihydroxyoctane-2,3,7-trione.
What is the SMILES notation for (4S,5S,6R)-4,5-diacetyl-6-[(1R)-1-azido-1,2-dihydroxyethyl]-4,5,6-trihydroxyoctane-2,3,7-trione?
The canonical SMILES for (4S,5S,6R)-4,5-diacetyl-6-[(1R)-1-azido-1,2-dihydroxyethyl]-4,5,6-trihydroxyoctane-2,3,7-trione is CC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@](O)(C(C)=O)[C@](O)(CO)N=[N+]=[N-].
What is the InChIKey of (4S,5S,6R)-4,5-diacetyl-6-[(1R)-1-azido-1,2-dihydroxyethyl]-4,5,6-trihydroxyoctane-2,3,7-trione?
The InChIKey is WQQYRLRGSVFTOB-ZOBORPQBSA-N. The full InChI is InChI=1S/C14H19N3O10/c1-6(19)10(23)12(25,7(2)20)14(27,9(4)22)13(26,8(3)21)11(24,5-18)16-17-15/h18,24-27H,5H2,1-4H3/t11-,12+,13+,14-/m1/s1.
What are the key properties of (4S,5S,6R)-4,5-diacetyl-6-[(1R)-1-azido-1,2-dihydroxyethyl]-4,5,6-trihydroxyoctane-2,3,7-trione?
(4S,5S,6R)-4,5-diacetyl-6-[(1R)-1-azido-1,2-dihydroxyethyl]-4,5,6-trihydroxyoctane-2,3,7-trione has a molecular weight of 389.32 g/mol, XLogP of -2.90, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-4,5-diacetyl-6-[(1R)-1-azido-1,2-dihydroxyethyl]-4,5,6-trihydroxyoctane-2,3,7-trione is sourced from PubChem (CID 154305205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).