(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

C11H17NO6 — CID 58766062

IUPAC(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
SMILESCN1C(=O)OC2[C@H]1CO[C@]1(COC(C)(C)O1)[C@H]2O
InChIInChI=1S/C11H17NO6/c1-10(2)16-5-11(18-10)8(13)7-6(4-15-11)12(3)9(14)17-7/h6-8,13H,4-5H2,1-3H3/t6-,7?,8+,11+/m1/s1
InChIKeyYUTKGDJHHDDFJB-XUPSQLBYSA-N
MW259.26 g/mol
LogP-0.32
Rot. Bonds

About (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

(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 (PubChem CID 58766062) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58766062
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name(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
SMILESCN1C(=O)OC2[C@H]1CO[C@]1(COC(C)(C)O1)[C@H]2O
InChIInChI=1S/C11H17NO6/c1-10(2)16-5-11(18-10)8(13)7-6(4-15-11)12(3)9(14)17-7/h6-8,13H,4-5H2,1-3H3/t6-,7?,8+,11+/m1/s1
InChIKeyYUTKGDJHHDDFJB-XUPSQLBYSA-N
XLogP-0.32
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(5R,6R,7S,8R,8aR)-5,6,7,8-tetrahydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 10632038
Gaemvfbcszkqaj-rwopyejcsa-
CID 11413061
(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
tert-butyl (3aR,4S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 42598100
Gaemvfbcszkqaj-qzabapfnsa-
CID 11264187
tert-butyl (3'aR,4S,7'S)-7'-hydroxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-carboxylate
CID 58766038
(3'aR,5S,7'S)-7'-hydroxy-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
CID 58766052
(3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2,3'-trimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one
CID 58766067
tert-butyl 2-[(3'aR,4S,7'S)-7'-hydroxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-yl]acetate
CID 58766069
4-[2-(2-Aminoethoxy)ethoxy]-7-hydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one
CID 126717650
(3aR,6R,7S,7aR)-3-butanoyl-4,7-dihydroxy-6-(hydroxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
CID 139295256
(5R,6S,7R,7aR)-1-butanoyl-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-2-one
CID 139295258

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)OC2[C@H]1CO[C@]1(COC(C)(C)O1)[C@H]2O.
What is the InChIKey of (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?
The InChIKey is YUTKGDJHHDDFJB-XUPSQLBYSA-N. The full InChI is InChI=1S/C11H17NO6/c1-10(2)16-5-11(18-10)8(13)7-6(4-15-11)12(3)9(14)17-7/h6-8,13H,4-5H2,1-3H3/t6-,7?,8+,11+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 259.26 g/mol, XLogP of -0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58766062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).