(8R,9S,10S,11R)-2,9,10,11-tetrahydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecan-5-one

C9H16N2O7 — CID 46228147

IUPAC(8R,9S,10S,11R)-2,9,10,11-tetrahydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecan-5-one
SMILESO=C1NCC(O)NC12O[C@H](CO)[C@@H](O)[C@H](O)C2O
InChIInChI=1S/C9H16N2O7/c12-2-3-5(14)6(15)7(16)9(18-3)8(17)10-1-4(13)11-9/h3-7,11-16H,1-2H2,(H,10,17)/t3-,4?,5-,6+,7?,9?/m1/s1
InChIKeyPDBGJSFWRCBNGD-WYCIZOITSA-N
MW264.23 g/mol
LogP-4.81
Rot. Bonds1

About (8R,9S,10S,11R)-2,9,10,11-tetrahydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecan-5-one

(8R,9S,10S,11R)-2,9,10,11-tetrahydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecan-5-one (PubChem CID 46228147) has the molecular formula C9H16N2O7 and a molecular weight of 264.23 g/mol. Its IUPAC name is (8R,9S,10S,11R)-2,9,10,11-tetrahydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name(8R,9S,10S,11R)-2,9,10,11-tetrahydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecan-5-one
PubChem CID46228147
Molecular FormulaC9H16N2O7
Molecular Weight264.23 g/mol
Exact Mass264.10
IUPAC Name(8R,9S,10S,11R)-2,9,10,11-tetrahydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecan-5-one
SMILESO=C1NCC(O)NC12O[C@H](CO)[C@@H](O)[C@H](O)C2O
InChIInChI=1S/C9H16N2O7/c12-2-3-5(14)6(15)7(16)9(18-3)8(17)10-1-4(13)11-9/h3-7,11-16H,1-2H2,(H,10,17)/t3-,4?,5-,6+,7?,9?/m1/s1
InChIKeyPDBGJSFWRCBNGD-WYCIZOITSA-N
XLogP-4.81
TPSA151.51 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.23
LogP ≤ 5-4.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,11R)-2,9,10,11-tetrahydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecan-5-one?
The IUPAC name of (8R,9S,10S,11R)-2,9,10,11-tetrahydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecan-5-one (CID 46228147) is (8R,9S,10S,11R)-2,9,10,11-tetrahydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecan-5-one.
What is the SMILES notation for (8R,9S,10S,11R)-2,9,10,11-tetrahydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecan-5-one?
The canonical SMILES for (8R,9S,10S,11R)-2,9,10,11-tetrahydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecan-5-one is O=C1NCC(O)NC12O[C@H](CO)[C@@H](O)[C@H](O)C2O.
What is the InChIKey of (8R,9S,10S,11R)-2,9,10,11-tetrahydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecan-5-one?
The InChIKey is PDBGJSFWRCBNGD-WYCIZOITSA-N. The full InChI is InChI=1S/C9H16N2O7/c12-2-3-5(14)6(15)7(16)9(18-3)8(17)10-1-4(13)11-9/h3-7,11-16H,1-2H2,(H,10,17)/t3-,4?,5-,6+,7?,9?/m1/s1.
What are the key properties of (8R,9S,10S,11R)-2,9,10,11-tetrahydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecan-5-one?
(8R,9S,10S,11R)-2,9,10,11-tetrahydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecan-5-one has a molecular weight of 264.23 g/mol, XLogP of -4.81, 1 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,11R)-2,9,10,11-tetrahydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 46228147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).