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

C17H17NO7 — CID 58766076

IUPAC(3'aR,5S)-3-benzoyl-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione
SMILESCC1(C)OC2C(=O)[C@@]3(CN(C(=O)c4ccccc4)C(=O)O3)OC[C@H]2O1
InChIInChI=1S/C17H17NO7/c1-16(2)23-11-8-22-17(13(19)12(11)24-16)9-18(15(21)25-17)14(20)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12?,17+/m1/s1
InChIKeyVTINTVXCAZNLNN-AURTYUHDSA-N
MW347.32 g/mol
LogP1.09
Rot. Bonds1

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

(3'aR,5S)-3-benzoyl-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione (PubChem CID 58766076) has the molecular formula C17H17NO7 and a molecular weight of 347.32 g/mol. Its IUPAC name is (3'aR,5S)-3-benzoyl-2',2'-dimethylspiro[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)-3-benzoyl-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione
PubChem CID58766076
Molecular FormulaC17H17NO7
Molecular Weight347.32 g/mol
Exact Mass347.10
IUPAC Name(3'aR,5S)-3-benzoyl-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione
SMILESCC1(C)OC2C(=O)[C@@]3(CN(C(=O)c4ccccc4)C(=O)O3)OC[C@H]2O1
InChIInChI=1S/C17H17NO7/c1-16(2)23-11-8-22-17(13(19)12(11)24-16)9-18(15(21)25-17)14(20)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12?,17+/m1/s1
InChIKeyVTINTVXCAZNLNN-AURTYUHDSA-N
XLogP1.09
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3'aR,5S)-3-benzoyl-2',2'-dimethylspiro[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)-3-benzoyl-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione (CID 58766076) is (3'aR,5S)-3-benzoyl-2',2'-dimethylspiro[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)-3-benzoyl-2',2'-dimethylspiro[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)-3-benzoyl-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione is CC1(C)OC2C(=O)[C@@]3(CN(C(=O)c4ccccc4)C(=O)O3)OC[C@H]2O1.
What is the InChIKey of (3'aR,5S)-3-benzoyl-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione?
The InChIKey is VTINTVXCAZNLNN-AURTYUHDSA-N. The full InChI is InChI=1S/C17H17NO7/c1-16(2)23-11-8-22-17(13(19)12(11)24-16)9-18(15(21)25-17)14(20)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12?,17+/m1/s1.
What are the key properties of (3'aR,5S)-3-benzoyl-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione?
(3'aR,5S)-3-benzoyl-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione has a molecular weight of 347.32 g/mol, XLogP of 1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,5S)-3-benzoyl-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-2,7'-dione is sourced from PubChem (CID 58766076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).