(5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-phenyl-6-oxa-1,3-diazaspiro[4.5]decan-4-one

C14H18N2O6 — CID 138454277

IUPAC(5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-phenyl-6-oxa-1,3-diazaspiro[4.5]decan-4-one
SMILESO=C1NC(c2ccccc2)N[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C14H18N2O6/c17-6-8-9(18)10(19)11(20)14(22-8)13(21)15-12(16-14)7-4-2-1-3-5-7/h1-5,8-12,16-20H,6H2,(H,15,21)/t8-,9-,10+,11-,12?,14+/m1/s1
InChIKeyCNCBDKVHQFFXJI-HWHXPSIMSA-N
MW310.31 g/mol
LogP-2.43
Rot. Bonds2

About (5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-phenyl-6-oxa-1,3-diazaspiro[4.5]decan-4-one

(5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-phenyl-6-oxa-1,3-diazaspiro[4.5]decan-4-one (PubChem CID 138454277) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is (5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-phenyl-6-oxa-1,3-diazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name(5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-phenyl-6-oxa-1,3-diazaspiro[4.5]decan-4-one
PubChem CID138454277
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name(5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-phenyl-6-oxa-1,3-diazaspiro[4.5]decan-4-one
SMILESO=C1NC(c2ccccc2)N[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C14H18N2O6/c17-6-8-9(18)10(19)11(20)14(22-8)13(21)15-12(16-14)7-4-2-1-3-5-7/h1-5,8-12,16-20H,6H2,(H,15,21)/t8-,9-,10+,11-,12?,14+/m1/s1
InChIKeyCNCBDKVHQFFXJI-HWHXPSIMSA-N
XLogP-2.43
TPSA131.28 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.31
LogP ≤ 5-2.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-phenyl-6-oxa-1,3-diazaspiro[4.5]decan-4-one?
The IUPAC name of (5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-phenyl-6-oxa-1,3-diazaspiro[4.5]decan-4-one (CID 138454277) is (5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-phenyl-6-oxa-1,3-diazaspiro[4.5]decan-4-one.
What is the SMILES notation for (5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-phenyl-6-oxa-1,3-diazaspiro[4.5]decan-4-one?
The canonical SMILES for (5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-phenyl-6-oxa-1,3-diazaspiro[4.5]decan-4-one is O=C1NC(c2ccccc2)N[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O.
What is the InChIKey of (5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-phenyl-6-oxa-1,3-diazaspiro[4.5]decan-4-one?
The InChIKey is CNCBDKVHQFFXJI-HWHXPSIMSA-N. The full InChI is InChI=1S/C14H18N2O6/c17-6-8-9(18)10(19)11(20)14(22-8)13(21)15-12(16-14)7-4-2-1-3-5-7/h1-5,8-12,16-20H,6H2,(H,15,21)/t8-,9-,10+,11-,12?,14+/m1/s1.
What are the key properties of (5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-phenyl-6-oxa-1,3-diazaspiro[4.5]decan-4-one?
(5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-phenyl-6-oxa-1,3-diazaspiro[4.5]decan-4-one has a molecular weight of 310.31 g/mol, XLogP of -2.43, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-phenyl-6-oxa-1,3-diazaspiro[4.5]decan-4-one is sourced from PubChem (CID 138454277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).