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

C18H21NO6 — CID 25177957

IUPAC(3aR,6S,7aR)-2,2-dimethyl-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(OCC2=O)OC[C@H]2OC(C)(C)O[C@H]2C3=O)cc1
InChIInChI=1S/C18H21NO6/c1-11-4-6-12(7-5-11)19-10-18(23-9-14(19)20)16(21)15-13(8-22-18)24-17(2,3)25-15/h4-7,13,15H,8-10H2,1-3H3/t13-,15-,18+/m1/s1
InChIKeyULUGHPFHJGACJB-SIIHOXLZSA-N
MW347.37 g/mol
LogP1.17
Rot. Bonds1

About (3aR,6S,7aR)-2,2-dimethyl-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-dimethyl-4'-(4-methylphenyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,6'-morpholine]-3',7-dione (PubChem CID 25177957) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is (3aR,6S,7aR)-2,2-dimethyl-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-dimethyl-4'-(4-methylphenyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,6'-morpholine]-3',7-dione
PubChem CID25177957
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name(3aR,6S,7aR)-2,2-dimethyl-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(OCC2=O)OC[C@H]2OC(C)(C)O[C@H]2C3=O)cc1
InChIInChI=1S/C18H21NO6/c1-11-4-6-12(7-5-11)19-10-18(23-9-14(19)20)16(21)15-13(8-22-18)24-17(2,3)25-15/h4-7,13,15H,8-10H2,1-3H3/t13-,15-,18+/m1/s1
InChIKeyULUGHPFHJGACJB-SIIHOXLZSA-N
XLogP1.17
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,6S,7aR)-2,2-dimethyl-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-dimethyl-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-dimethyl-4'-(4-methylphenyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,6'-morpholine]-3',7-dione (CID 25177957) is (3aR,6S,7aR)-2,2-dimethyl-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-dimethyl-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-dimethyl-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(OCC2=O)OC[C@H]2OC(C)(C)O[C@H]2C3=O)cc1.
What is the InChIKey of (3aR,6S,7aR)-2,2-dimethyl-4'-(4-methylphenyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,6'-morpholine]-3',7-dione?
The InChIKey is ULUGHPFHJGACJB-SIIHOXLZSA-N. The full InChI is InChI=1S/C18H21NO6/c1-11-4-6-12(7-5-11)19-10-18(23-9-14(19)20)16(21)15-13(8-22-18)24-17(2,3)25-15/h4-7,13,15H,8-10H2,1-3H3/t13-,15-,18+/m1/s1.
What are the key properties of (3aR,6S,7aR)-2,2-dimethyl-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-dimethyl-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 347.37 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aR)-2,2-dimethyl-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 25177957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).