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

C15H23NO7 — CID 11002005

IUPAC(3'aR,5S,7'S,7'aS)-3-(2,2-dimethylpropanoyl)-7'-hydroxy-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@]3(CN(C(=O)C(C)(C)C)C(=O)O3)[C@H]2O)O1
InChIInChI=1S/C15H23NO7/c1-13(2,3)11(18)16-7-15(23-12(16)19)10(17)9-8(6-20-15)21-14(4,5)22-9/h8-10,17H,6-7H2,1-5H3/t8-,9-,10+,15+/m1/s1
InChIKeyCQIYHFJWKCRIIU-BYYOYISRSA-N
MW329.35 g/mol
LogP0.62
Rot. Bonds

About (3'aR,5S,7'S,7'aS)-3-(2,2-dimethylpropanoyl)-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-(2,2-dimethylpropanoyl)-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 11002005) has the molecular formula C15H23NO7 and a molecular weight of 329.35 g/mol. Its IUPAC name is (3'aR,5S,7'S,7'aS)-3-(2,2-dimethylpropanoyl)-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-(2,2-dimethylpropanoyl)-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 CID11002005
Molecular FormulaC15H23NO7
Molecular Weight329.35 g/mol
Exact Mass329.15
IUPAC Name(3'aR,5S,7'S,7'aS)-3-(2,2-dimethylpropanoyl)-7'-hydroxy-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@]3(CN(C(=O)C(C)(C)C)C(=O)O3)[C@H]2O)O1
InChIInChI=1S/C15H23NO7/c1-13(2,3)11(18)16-7-15(23-12(16)19)10(17)9-8(6-20-15)21-14(4,5)22-9/h8-10,17H,6-7H2,1-5H3/t8-,9-,10+,15+/m1/s1
InChIKeyCQIYHFJWKCRIIU-BYYOYISRSA-N
XLogP0.62
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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,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
(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-[(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
(3'aR,5S,7'S,7'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-3-(2,2-dimethylpropanoyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
CID 10884746
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
(3'aR,5S,7'S,7'aS)-7'-hydroxy-2',2',3-trimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
CID 10945140
(3'aR,5S,7'S,7'aS)-7'-hydroxy-N,N,2',2'-tetramethyl-2-oxospiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-3-carboxamide
CID 10980008
(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

Frequently Asked Questions

What is the IUPAC name of (3'aR,5S,7'S,7'aS)-3-(2,2-dimethylpropanoyl)-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-(2,2-dimethylpropanoyl)-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 11002005) is (3'aR,5S,7'S,7'aS)-3-(2,2-dimethylpropanoyl)-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-(2,2-dimethylpropanoyl)-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-(2,2-dimethylpropanoyl)-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 CC1(C)O[C@@H]2[C@@H](CO[C@]3(CN(C(=O)C(C)(C)C)C(=O)O3)[C@H]2O)O1.
What is the InChIKey of (3'aR,5S,7'S,7'aS)-3-(2,2-dimethylpropanoyl)-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 CQIYHFJWKCRIIU-BYYOYISRSA-N. The full InChI is InChI=1S/C15H23NO7/c1-13(2,3)11(18)16-7-15(23-12(16)19)10(17)9-8(6-20-15)21-14(4,5)22-9/h8-10,17H,6-7H2,1-5H3/t8-,9-,10+,15+/m1/s1.
What are the key properties of (3'aR,5S,7'S,7'aS)-3-(2,2-dimethylpropanoyl)-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-(2,2-dimethylpropanoyl)-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 329.35 g/mol, XLogP of 0.62, 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-(2,2-dimethylpropanoyl)-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 11002005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).