(3'aR,5S,7'aR)-2',2'-dimethyl-3-(4-methylsulfonylphenyl)spiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione

C17H19NO8S — CID 101231522

IUPAC(3'aR,5S,7'aR)-2',2'-dimethyl-3-(4-methylsulfonylphenyl)spiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione
SMILESCC1(C)O[C@@H]2CO[C@]3(CN(c4ccc(S(C)(=O)=O)cc4)C(=O)O3)C(=O)[C@@H]2O1
InChIInChI=1S/C17H19NO8S/c1-16(2)24-12-8-23-17(14(19)13(12)25-16)9-18(15(20)26-17)10-4-6-11(7-5-10)27(3,21)22/h4-7,12-13H,8-9H2,1-3H3/t12-,13-,17+/m1/s1
InChIKeyXDQOHVGIIHJEJO-XNJGSVPQSA-N
MW397.41 g/mol
LogP0.86
Rot. Bonds2

About (3'aR,5S,7'aR)-2',2'-dimethyl-3-(4-methylsulfonylphenyl)spiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione

(3'aR,5S,7'aR)-2',2'-dimethyl-3-(4-methylsulfonylphenyl)spiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione (PubChem CID 101231522) has the molecular formula C17H19NO8S and a molecular weight of 397.41 g/mol. Its IUPAC name is (3'aR,5S,7'aR)-2',2'-dimethyl-3-(4-methylsulfonylphenyl)spiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione.

Molecular Properties

Compound Name(3'aR,5S,7'aR)-2',2'-dimethyl-3-(4-methylsulfonylphenyl)spiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione
PubChem CID101231522
Molecular FormulaC17H19NO8S
Molecular Weight397.41 g/mol
Exact Mass397.08
IUPAC Name(3'aR,5S,7'aR)-2',2'-dimethyl-3-(4-methylsulfonylphenyl)spiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione
SMILESCC1(C)O[C@@H]2CO[C@]3(CN(c4ccc(S(C)(=O)=O)cc4)C(=O)O3)C(=O)[C@@H]2O1
InChIInChI=1S/C17H19NO8S/c1-16(2)24-12-8-23-17(14(19)13(12)25-16)9-18(15(20)26-17)10-4-6-11(7-5-10)27(3,21)22/h4-7,12-13H,8-9H2,1-3H3/t12-,13-,17+/m1/s1
InChIKeyXDQOHVGIIHJEJO-XNJGSVPQSA-N
XLogP0.86
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3'aR,5S,7'aR)-2',2'-dimethyl-3-(4-methylsulfonylphenyl)spiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3'aR,5S,7'aR)-2',2'-dimethyl-3-(4-methylsulfonylphenyl)spiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione?
The IUPAC name of (3'aR,5S,7'aR)-2',2'-dimethyl-3-(4-methylsulfonylphenyl)spiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione (CID 101231522) is (3'aR,5S,7'aR)-2',2'-dimethyl-3-(4-methylsulfonylphenyl)spiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione.
What is the SMILES notation for (3'aR,5S,7'aR)-2',2'-dimethyl-3-(4-methylsulfonylphenyl)spiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione?
The canonical SMILES for (3'aR,5S,7'aR)-2',2'-dimethyl-3-(4-methylsulfonylphenyl)spiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione is CC1(C)O[C@@H]2CO[C@]3(CN(c4ccc(S(C)(=O)=O)cc4)C(=O)O3)C(=O)[C@@H]2O1.
What is the InChIKey of (3'aR,5S,7'aR)-2',2'-dimethyl-3-(4-methylsulfonylphenyl)spiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione?
The InChIKey is XDQOHVGIIHJEJO-XNJGSVPQSA-N. The full InChI is InChI=1S/C17H19NO8S/c1-16(2)24-12-8-23-17(14(19)13(12)25-16)9-18(15(20)26-17)10-4-6-11(7-5-10)27(3,21)22/h4-7,12-13H,8-9H2,1-3H3/t12-,13-,17+/m1/s1.
What are the key properties of (3'aR,5S,7'aR)-2',2'-dimethyl-3-(4-methylsulfonylphenyl)spiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione?
(3'aR,5S,7'aR)-2',2'-dimethyl-3-(4-methylsulfonylphenyl)spiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione has a molecular weight of 397.41 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,5S,7'aR)-2',2'-dimethyl-3-(4-methylsulfonylphenyl)spiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione is sourced from PubChem (CID 101231522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).