(3aS,6aS)-2,2-dimethyl-4,4,6,6-tetraphenyl-5,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole

C31H29NO2 — CID 102457927

IUPAC(3aS,6aS)-2,2-dimethyl-4,4,6,6-tetraphenyl-5,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)NC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29NO2/c1-29(2)33-27-28(34-29)31(25-19-11-5-12-20-25,26-21-13-6-14-22-26)32-30(27,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h3-22,27-28,32H,1-2H3/t27-,28-/m1/s1
InChIKeyYZAZBOFTWXZKGX-VSGBNLITSA-N
MW447.58 g/mol
LogP6.00
Rot. Bonds4

About (3aS,6aS)-2,2-dimethyl-4,4,6,6-tetraphenyl-5,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole

(3aS,6aS)-2,2-dimethyl-4,4,6,6-tetraphenyl-5,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole (PubChem CID 102457927) has the molecular formula C31H29NO2 and a molecular weight of 447.58 g/mol. Its IUPAC name is (3aS,6aS)-2,2-dimethyl-4,4,6,6-tetraphenyl-5,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-2,2-dimethyl-4,4,6,6-tetraphenyl-5,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
PubChem CID102457927
Molecular FormulaC31H29NO2
Molecular Weight447.58 g/mol
Exact Mass447.22
IUPAC Name(3aS,6aS)-2,2-dimethyl-4,4,6,6-tetraphenyl-5,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)NC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29NO2/c1-29(2)33-27-28(34-29)31(25-19-11-5-12-20-25,26-21-13-6-14-22-26)32-30(27,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h3-22,27-28,32H,1-2H3/t27-,28-/m1/s1
InChIKeyYZAZBOFTWXZKGX-VSGBNLITSA-N
XLogP6.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2,2-dimethyl-4,4,6,6-tetraphenyl-5,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole?
The IUPAC name of (3aS,6aS)-2,2-dimethyl-4,4,6,6-tetraphenyl-5,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole (CID 102457927) is (3aS,6aS)-2,2-dimethyl-4,4,6,6-tetraphenyl-5,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-2,2-dimethyl-4,4,6,6-tetraphenyl-5,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole?
The canonical SMILES for (3aS,6aS)-2,2-dimethyl-4,4,6,6-tetraphenyl-5,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole is CC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)NC2(c1ccccc1)c1ccccc1.
What is the InChIKey of (3aS,6aS)-2,2-dimethyl-4,4,6,6-tetraphenyl-5,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole?
The InChIKey is YZAZBOFTWXZKGX-VSGBNLITSA-N. The full InChI is InChI=1S/C31H29NO2/c1-29(2)33-27-28(34-29)31(25-19-11-5-12-20-25,26-21-13-6-14-22-26)32-30(27,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h3-22,27-28,32H,1-2H3/t27-,28-/m1/s1.
What are the key properties of (3aS,6aS)-2,2-dimethyl-4,4,6,6-tetraphenyl-5,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole?
(3aS,6aS)-2,2-dimethyl-4,4,6,6-tetraphenyl-5,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole has a molecular weight of 447.58 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2,2-dimethyl-4,4,6,6-tetraphenyl-5,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole is sourced from PubChem (CID 102457927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).