(4S,6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-phenyl-1,7-dioxa-3-azaspiro[5.5]undecan-2-one

C16H21NO7 — CID 25112839

IUPAC(4S,6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-phenyl-1,7-dioxa-3-azaspiro[5.5]undecan-2-one
SMILESCN1C(=O)O[C@]2(C[C@H]1c1ccccc1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C16H21NO7/c1-17-10(9-5-3-2-4-6-9)7-16(24-15(17)22)14(21)13(20)12(19)11(8-18)23-16/h2-6,10-14,18-21H,7-8H2,1H3/t10-,11+,12+,13-,14+,16-/m0/s1
InChIKeyQBSHYOSTVITZNU-OTJBPAGCSA-N
MW339.34 g/mol
LogP-0.63
Rot. Bonds2

About (4S,6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-phenyl-1,7-dioxa-3-azaspiro[5.5]undecan-2-one

(4S,6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-phenyl-1,7-dioxa-3-azaspiro[5.5]undecan-2-one (PubChem CID 25112839) has the molecular formula C16H21NO7 and a molecular weight of 339.34 g/mol. Its IUPAC name is (4S,6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-phenyl-1,7-dioxa-3-azaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name(4S,6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-phenyl-1,7-dioxa-3-azaspiro[5.5]undecan-2-one
PubChem CID25112839
Molecular FormulaC16H21NO7
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Name(4S,6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-phenyl-1,7-dioxa-3-azaspiro[5.5]undecan-2-one
SMILESCN1C(=O)O[C@]2(C[C@H]1c1ccccc1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C16H21NO7/c1-17-10(9-5-3-2-4-6-9)7-16(24-15(17)22)14(21)13(20)12(19)11(8-18)23-16/h2-6,10-14,18-21H,7-8H2,1H3/t10-,11+,12+,13-,14+,16-/m0/s1
InChIKeyQBSHYOSTVITZNU-OTJBPAGCSA-N
XLogP-0.63
TPSA119.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4S,6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-phenyl-1,7-dioxa-3-azaspiro[5.5]undecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-phenyl-1,7-dioxa-3-azaspiro[5.5]undecan-2-one?
The IUPAC name of (4S,6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-phenyl-1,7-dioxa-3-azaspiro[5.5]undecan-2-one (CID 25112839) is (4S,6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-phenyl-1,7-dioxa-3-azaspiro[5.5]undecan-2-one.
What is the SMILES notation for (4S,6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-phenyl-1,7-dioxa-3-azaspiro[5.5]undecan-2-one?
The canonical SMILES for (4S,6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-phenyl-1,7-dioxa-3-azaspiro[5.5]undecan-2-one is CN1C(=O)O[C@]2(C[C@H]1c1ccccc1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O.
What is the InChIKey of (4S,6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-phenyl-1,7-dioxa-3-azaspiro[5.5]undecan-2-one?
The InChIKey is QBSHYOSTVITZNU-OTJBPAGCSA-N. The full InChI is InChI=1S/C16H21NO7/c1-17-10(9-5-3-2-4-6-9)7-16(24-15(17)22)14(21)13(20)12(19)11(8-18)23-16/h2-6,10-14,18-21H,7-8H2,1H3/t10-,11+,12+,13-,14+,16-/m0/s1.
What are the key properties of (4S,6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-phenyl-1,7-dioxa-3-azaspiro[5.5]undecan-2-one?
(4S,6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-phenyl-1,7-dioxa-3-azaspiro[5.5]undecan-2-one has a molecular weight of 339.34 g/mol, XLogP of -0.63, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-phenyl-1,7-dioxa-3-azaspiro[5.5]undecan-2-one is sourced from PubChem (CID 25112839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).