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

C17H21NO6 — CID 58766070

IUPAC(3'aR,5S,7'S)-7'-hydroxy-2',2'-dimethyl-3-(4-methylphenyl)spiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
SMILESCc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)OC4[C@@H]3O)OC2=O)cc1
InChIInChI=1S/C17H21NO6/c1-10-4-6-11(7-5-10)18-9-17(24-15(18)20)14(19)13-12(8-21-17)22-16(2,3)23-13/h4-7,12-14,19H,8-9H2,1-3H3/t12-,13?,14+,17+/m1/s1
InChIKeyDENOBQSZEXWGCM-SHQMOOHHSA-N
MW335.36 g/mol
LogP1.56
Rot. Bonds1

About (3'aR,5S,7'S)-7'-hydroxy-2',2'-dimethyl-3-(4-methylphenyl)spiro[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'-hydroxy-2',2'-dimethyl-3-(4-methylphenyl)spiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one (PubChem CID 58766070) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is (3'aR,5S,7'S)-7'-hydroxy-2',2'-dimethyl-3-(4-methylphenyl)spiro[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'-hydroxy-2',2'-dimethyl-3-(4-methylphenyl)spiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
PubChem CID58766070
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name(3'aR,5S,7'S)-7'-hydroxy-2',2'-dimethyl-3-(4-methylphenyl)spiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
SMILESCc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)OC4[C@@H]3O)OC2=O)cc1
InChIInChI=1S/C17H21NO6/c1-10-4-6-11(7-5-10)18-9-17(24-15(18)20)14(19)13-12(8-21-17)22-16(2,3)23-13/h4-7,12-14,19H,8-9H2,1-3H3/t12-,13?,14+,17+/m1/s1
InChIKeyDENOBQSZEXWGCM-SHQMOOHHSA-N
XLogP1.56
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3'aR,5S,7'S)-7'-hydroxy-2',2'-dimethyl-3-(4-methylphenyl)spiro[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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Frequently Asked Questions

What is the IUPAC name of (3'aR,5S,7'S)-7'-hydroxy-2',2'-dimethyl-3-(4-methylphenyl)spiro[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'-hydroxy-2',2'-dimethyl-3-(4-methylphenyl)spiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one (CID 58766070) is (3'aR,5S,7'S)-7'-hydroxy-2',2'-dimethyl-3-(4-methylphenyl)spiro[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'-hydroxy-2',2'-dimethyl-3-(4-methylphenyl)spiro[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'-hydroxy-2',2'-dimethyl-3-(4-methylphenyl)spiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one is Cc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)OC4[C@@H]3O)OC2=O)cc1.
What is the InChIKey of (3'aR,5S,7'S)-7'-hydroxy-2',2'-dimethyl-3-(4-methylphenyl)spiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one?
The InChIKey is DENOBQSZEXWGCM-SHQMOOHHSA-N. The full InChI is InChI=1S/C17H21NO6/c1-10-4-6-11(7-5-10)18-9-17(24-15(18)20)14(19)13-12(8-21-17)22-16(2,3)23-13/h4-7,12-14,19H,8-9H2,1-3H3/t12-,13?,14+,17+/m1/s1.
What are the key properties of (3'aR,5S,7'S)-7'-hydroxy-2',2'-dimethyl-3-(4-methylphenyl)spiro[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'-hydroxy-2',2'-dimethyl-3-(4-methylphenyl)spiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one has a molecular weight of 335.36 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,5S,7'S)-7'-hydroxy-2',2'-dimethyl-3-(4-methylphenyl)spiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one is sourced from PubChem (CID 58766070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).