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

C40H50N2O12 — CID 139091209

IUPAC(3aR,6S,7aR)-2,2,2',2'-tetramethyl-4'-(4-methylphenyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,6'-morpholine]-3',7-dione
SMILESCc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)O[C@H]4C3=O)OC(C)(C)C2=O)cc1.Cc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)O[C@H]4C3=O)OC(C)(C)C2=O)cc1
InChIInChI=1S/2C20H25NO6/c2*1-12-6-8-13(9-7-12)21-11-20(27-18(2,3)17(21)23)16(22)15-14(10-24-20)25-19(4,5)26-15/h2*6-9,14-15H,10-11H2,1-5H3/t2*14-,15-,20+/m11/s1
InChIKeyGSHWARORTXCUBF-YSFUIHCMSA-N
MW750.84 g/mol
LogP3.91
Rot. Bonds2

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

(3aR,6S,7aR)-2,2,2',2'-tetramethyl-4'-(4-methylphenyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,6'-morpholine]-3',7-dione (PubChem CID 139091209) has the molecular formula C40H50N2O12 and a molecular weight of 750.84 g/mol. Its IUPAC name is (3aR,6S,7aR)-2,2,2',2'-tetramethyl-4'-(4-methylphenyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,6'-morpholine]-3',7-dione.

Molecular Properties

Compound Name(3aR,6S,7aR)-2,2,2',2'-tetramethyl-4'-(4-methylphenyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,6'-morpholine]-3',7-dione
PubChem CID139091209
Molecular FormulaC40H50N2O12
Molecular Weight750.84 g/mol
Exact Mass750.34
IUPAC Name(3aR,6S,7aR)-2,2,2',2'-tetramethyl-4'-(4-methylphenyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,6'-morpholine]-3',7-dione
SMILESCc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)O[C@H]4C3=O)OC(C)(C)C2=O)cc1.Cc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)O[C@H]4C3=O)OC(C)(C)C2=O)cc1
InChIInChI=1S/2C20H25NO6/c2*1-12-6-8-13(9-7-12)21-11-20(27-18(2,3)17(21)23)16(22)15-14(10-24-20)25-19(4,5)26-15/h2*6-9,14-15H,10-11H2,1-5H3/t2*14-,15-,20+/m11/s1
InChIKeyGSHWARORTXCUBF-YSFUIHCMSA-N
XLogP3.91
TPSA148.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.84
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aR)-2,2,2',2'-tetramethyl-4'-(4-methylphenyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,6'-morpholine]-3',7-dione?
The IUPAC name of (3aR,6S,7aR)-2,2,2',2'-tetramethyl-4'-(4-methylphenyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,6'-morpholine]-3',7-dione (CID 139091209) is (3aR,6S,7aR)-2,2,2',2'-tetramethyl-4'-(4-methylphenyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,6'-morpholine]-3',7-dione.
What is the SMILES notation for (3aR,6S,7aR)-2,2,2',2'-tetramethyl-4'-(4-methylphenyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,6'-morpholine]-3',7-dione?
The canonical SMILES for (3aR,6S,7aR)-2,2,2',2'-tetramethyl-4'-(4-methylphenyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,6'-morpholine]-3',7-dione is Cc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)O[C@H]4C3=O)OC(C)(C)C2=O)cc1.Cc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)O[C@H]4C3=O)OC(C)(C)C2=O)cc1.
What is the InChIKey of (3aR,6S,7aR)-2,2,2',2'-tetramethyl-4'-(4-methylphenyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,6'-morpholine]-3',7-dione?
The InChIKey is GSHWARORTXCUBF-YSFUIHCMSA-N. The full InChI is InChI=1S/2C20H25NO6/c2*1-12-6-8-13(9-7-12)21-11-20(27-18(2,3)17(21)23)16(22)15-14(10-24-20)25-19(4,5)26-15/h2*6-9,14-15H,10-11H2,1-5H3/t2*14-,15-,20+/m11/s1.
What are the key properties of (3aR,6S,7aR)-2,2,2',2'-tetramethyl-4'-(4-methylphenyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,6'-morpholine]-3',7-dione?
(3aR,6S,7aR)-2,2,2',2'-tetramethyl-4'-(4-methylphenyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,6'-morpholine]-3',7-dione has a molecular weight of 750.84 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aR)-2,2,2',2'-tetramethyl-4'-(4-methylphenyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,6'-morpholine]-3',7-dione is sourced from PubChem (CID 139091209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).