(3'aR,5S,7'S,7'aS)-3-acetyl-7'-hydroxy-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one

C12H17NO7 — CID 11022514

IUPAC(3'aR,5S,7'S,7'aS)-3-acetyl-7'-hydroxy-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
SMILESCC(=O)N1C[C@]2(OC[C@H]3OC(C)(C)O[C@H]3[C@@H]2O)OC1=O
InChIInChI=1S/C12H17NO7/c1-6(14)13-5-12(20-10(13)16)9(15)8-7(4-17-12)18-11(2,3)19-8/h7-9,15H,4-5H2,1-3H3/t7-,8-,9+,12+/m1/s1
InChIKeyFIGHJZKRRRHNRZ-XBWDGYHZSA-N
MW287.27 g/mol
LogP-0.41
Rot. Bonds

About (3'aR,5S,7'S,7'aS)-3-acetyl-7'-hydroxy-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one

(3'aR,5S,7'S,7'aS)-3-acetyl-7'-hydroxy-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one (PubChem CID 11022514) has the molecular formula C12H17NO7 and a molecular weight of 287.27 g/mol. Its IUPAC name is (3'aR,5S,7'S,7'aS)-3-acetyl-7'-hydroxy-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one.

Molecular Properties

Compound Name(3'aR,5S,7'S,7'aS)-3-acetyl-7'-hydroxy-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
PubChem CID11022514
Molecular FormulaC12H17NO7
Molecular Weight287.27 g/mol
Exact Mass287.10
IUPAC Name(3'aR,5S,7'S,7'aS)-3-acetyl-7'-hydroxy-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
SMILESCC(=O)N1C[C@]2(OC[C@H]3OC(C)(C)O[C@H]3[C@@H]2O)OC1=O
InChIInChI=1S/C12H17NO7/c1-6(14)13-5-12(20-10(13)16)9(15)8-7(4-17-12)18-11(2,3)19-8/h7-9,15H,4-5H2,1-3H3/t7-,8-,9+,12+/m1/s1
InChIKeyFIGHJZKRRRHNRZ-XBWDGYHZSA-N
XLogP-0.41
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,3-Dimethyl-1,10-dioxa-3-azaspiro[4.5]decane-6,7,8-triol
CID 53843827
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'-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
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
(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
(3'aR,5S,7'aS)-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 142119913
3-[(3aR,4R,7R,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-1,3-oxazolidin-2-one
CID 167524353
1-[(1S,2R,6S,7R,10R)-7-ethyl-10-hydroxy-4,4-dimethyl-3,5,8-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-12-yl]ethanone
CID 174153712
1-[(1R,2R,6S,7R,9R)-7-ethyl-10-hydroxy-4,4-dimethyl-3,5,8-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-12-yl]ethanone
CID 174153872
tert-butyl (3'aR,5S,7'S,7'aS)-7'-hydroxy-2-oxospiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-3-carboxylate
CID 10892475

Frequently Asked Questions

What is the IUPAC name of (3'aR,5S,7'S,7'aS)-3-acetyl-7'-hydroxy-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one?
The IUPAC name of (3'aR,5S,7'S,7'aS)-3-acetyl-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 11022514) is (3'aR,5S,7'S,7'aS)-3-acetyl-7'-hydroxy-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one.
What is the SMILES notation for (3'aR,5S,7'S,7'aS)-3-acetyl-7'-hydroxy-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one?
The canonical SMILES for (3'aR,5S,7'S,7'aS)-3-acetyl-7'-hydroxy-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one is CC(=O)N1C[C@]2(OC[C@H]3OC(C)(C)O[C@H]3[C@@H]2O)OC1=O.
What is the InChIKey of (3'aR,5S,7'S,7'aS)-3-acetyl-7'-hydroxy-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one?
The InChIKey is FIGHJZKRRRHNRZ-XBWDGYHZSA-N. The full InChI is InChI=1S/C12H17NO7/c1-6(14)13-5-12(20-10(13)16)9(15)8-7(4-17-12)18-11(2,3)19-8/h7-9,15H,4-5H2,1-3H3/t7-,8-,9+,12+/m1/s1.
What are the key properties of (3'aR,5S,7'S,7'aS)-3-acetyl-7'-hydroxy-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one?
(3'aR,5S,7'S,7'aS)-3-acetyl-7'-hydroxy-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one has a molecular weight of 287.27 g/mol, XLogP of -0.41, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,5S,7'S,7'aS)-3-acetyl-7'-hydroxy-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one is sourced from PubChem (CID 11022514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).