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

C14H23NO8 — CID 25112855

IUPAC(4S,6R,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-[(2S)-oxolan-2-yl]-1,7-dioxa-3-azaspiro[5.5]undecan-2-one
SMILESCN1C(=O)O[C@@]2(C[C@H]1[C@@H]1CCCO1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C14H23NO8/c1-15-7(8-3-2-4-21-8)5-14(23-13(15)20)12(19)11(18)10(17)9(6-16)22-14/h7-12,16-19H,2-6H2,1H3/t7-,8-,9+,10+,11-,12+,14+/m0/s1
InChIKeyMYURHRRMENOFNM-GQDTXSMVSA-N
MW333.34 g/mol
LogP-1.82
Rot. Bonds2

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

(4S,6R,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-[(2S)-oxolan-2-yl]-1,7-dioxa-3-azaspiro[5.5]undecan-2-one (PubChem CID 25112855) has the molecular formula C14H23NO8 and a molecular weight of 333.34 g/mol. Its IUPAC name is (4S,6R,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-[(2S)-oxolan-2-yl]-1,7-dioxa-3-azaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name(4S,6R,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-[(2S)-oxolan-2-yl]-1,7-dioxa-3-azaspiro[5.5]undecan-2-one
PubChem CID25112855
Molecular FormulaC14H23NO8
Molecular Weight333.34 g/mol
Exact Mass333.14
IUPAC Name(4S,6R,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-[(2S)-oxolan-2-yl]-1,7-dioxa-3-azaspiro[5.5]undecan-2-one
SMILESCN1C(=O)O[C@@]2(C[C@H]1[C@@H]1CCCO1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C14H23NO8/c1-15-7(8-3-2-4-21-8)5-14(23-13(15)20)12(19)11(18)10(17)9(6-16)22-14/h7-12,16-19H,2-6H2,1H3/t7-,8-,9+,10+,11-,12+,14+/m0/s1
InChIKeyMYURHRRMENOFNM-GQDTXSMVSA-N
XLogP-1.82
TPSA128.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 5-1.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

(3'aR,4S,7'S)-7'-hydroxy-2,2,3'-trimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one
CID 58766062
1-[5-Ethyl-3-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone
CID 68984347
1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone
CID 68984547
1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone
CID 68985487
N-[(2R,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]-N-methylformamide
CID 89392581
N-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]-N-methylformamide
CID 89392585
4-Hydroxy-3-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)-1,3-oxazolidin-2-one
CID 146289976
N-[(2S,5S)-4-hydroxy-6-(hydroxymethyl)-2-methyl-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]-N-methylacetamide
CID 174040731
tert-butyl (3aS,4R,7R,7aR)-7-hydroxy-4-(2-hydroxyethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 11012565
(4S,6R,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-[(2R)-oxolan-2-yl]-1,7-dioxa-3-azaspiro[5.5]undecan-2-one
CID 25112823
1-[(1R,2S,3S,4R,5R,7R)-2,3,4-trihydroxy-5-methyl-7-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxa-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 45110290
tert-butyl (2R,3S,4R)-2-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-dihydroxyethyl]-3,4-dihydroxypyrrolidine-1-carboxylate
CID 46177822

Frequently Asked Questions

What is the IUPAC name of (4S,6R,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-[(2S)-oxolan-2-yl]-1,7-dioxa-3-azaspiro[5.5]undecan-2-one?
The IUPAC name of (4S,6R,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-[(2S)-oxolan-2-yl]-1,7-dioxa-3-azaspiro[5.5]undecan-2-one (CID 25112855) is (4S,6R,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-[(2S)-oxolan-2-yl]-1,7-dioxa-3-azaspiro[5.5]undecan-2-one.
What is the SMILES notation for (4S,6R,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-[(2S)-oxolan-2-yl]-1,7-dioxa-3-azaspiro[5.5]undecan-2-one?
The canonical SMILES for (4S,6R,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-[(2S)-oxolan-2-yl]-1,7-dioxa-3-azaspiro[5.5]undecan-2-one is CN1C(=O)O[C@@]2(C[C@H]1[C@@H]1CCCO1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O.
What is the InChIKey of (4S,6R,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-[(2S)-oxolan-2-yl]-1,7-dioxa-3-azaspiro[5.5]undecan-2-one?
The InChIKey is MYURHRRMENOFNM-GQDTXSMVSA-N. The full InChI is InChI=1S/C14H23NO8/c1-15-7(8-3-2-4-21-8)5-14(23-13(15)20)12(19)11(18)10(17)9(6-16)22-14/h7-12,16-19H,2-6H2,1H3/t7-,8-,9+,10+,11-,12+,14+/m0/s1.
What are the key properties of (4S,6R,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-[(2S)-oxolan-2-yl]-1,7-dioxa-3-azaspiro[5.5]undecan-2-one?
(4S,6R,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-[(2S)-oxolan-2-yl]-1,7-dioxa-3-azaspiro[5.5]undecan-2-one has a molecular weight of 333.34 g/mol, XLogP of -1.82, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-[(2S)-oxolan-2-yl]-1,7-dioxa-3-azaspiro[5.5]undecan-2-one is sourced from PubChem (CID 25112855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).