(3S,4S,5R)-3-[(dibenzylamino)methyl]-4,5-diphenyloxolan-2-one

C31H29NO2 — CID 72725128

IUPAC(3S,4S,5R)-3-[(dibenzylamino)methyl]-4,5-diphenyloxolan-2-one
SMILESO=C1O[C@@H](c2ccccc2)[C@H](c2ccccc2)[C@H]1CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H29NO2/c33-31-28(23-32(21-24-13-5-1-6-14-24)22-25-15-7-2-8-16-25)29(26-17-9-3-10-18-26)30(34-31)27-19-11-4-12-20-27/h1-20,28-30H,21-23H2/t28-,29-,30+/m1/s1
InChIKeyVYVYDXHUNHPZNN-OCBJUFRSSA-N
MW447.58 g/mol
LogP6.39
Rot. Bonds8

About (3S,4S,5R)-3-[(dibenzylamino)methyl]-4,5-diphenyloxolan-2-one

(3S,4S,5R)-3-[(dibenzylamino)methyl]-4,5-diphenyloxolan-2-one (PubChem CID 72725128) has the molecular formula C31H29NO2 and a molecular weight of 447.58 g/mol. Its IUPAC name is (3S,4S,5R)-3-[(dibenzylamino)methyl]-4,5-diphenyloxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-3-[(dibenzylamino)methyl]-4,5-diphenyloxolan-2-one
PubChem CID72725128
Molecular FormulaC31H29NO2
Molecular Weight447.58 g/mol
Exact Mass447.22
IUPAC Name(3S,4S,5R)-3-[(dibenzylamino)methyl]-4,5-diphenyloxolan-2-one
SMILESO=C1O[C@@H](c2ccccc2)[C@H](c2ccccc2)[C@H]1CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H29NO2/c33-31-28(23-32(21-24-13-5-1-6-14-24)22-25-15-7-2-8-16-25)29(26-17-9-3-10-18-26)30(34-31)27-19-11-4-12-20-27/h1-20,28-30H,21-23H2/t28-,29-,30+/m1/s1
InChIKeyVYVYDXHUNHPZNN-OCBJUFRSSA-N
XLogP6.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-[(dibenzylamino)methyl]-4,5-diphenyloxolan-2-one?
The IUPAC name of (3S,4S,5R)-3-[(dibenzylamino)methyl]-4,5-diphenyloxolan-2-one (CID 72725128) is (3S,4S,5R)-3-[(dibenzylamino)methyl]-4,5-diphenyloxolan-2-one.
What is the SMILES notation for (3S,4S,5R)-3-[(dibenzylamino)methyl]-4,5-diphenyloxolan-2-one?
The canonical SMILES for (3S,4S,5R)-3-[(dibenzylamino)methyl]-4,5-diphenyloxolan-2-one is O=C1O[C@@H](c2ccccc2)[C@H](c2ccccc2)[C@H]1CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3S,4S,5R)-3-[(dibenzylamino)methyl]-4,5-diphenyloxolan-2-one?
The InChIKey is VYVYDXHUNHPZNN-OCBJUFRSSA-N. The full InChI is InChI=1S/C31H29NO2/c33-31-28(23-32(21-24-13-5-1-6-14-24)22-25-15-7-2-8-16-25)29(26-17-9-3-10-18-26)30(34-31)27-19-11-4-12-20-27/h1-20,28-30H,21-23H2/t28-,29-,30+/m1/s1.
What are the key properties of (3S,4S,5R)-3-[(dibenzylamino)methyl]-4,5-diphenyloxolan-2-one?
(3S,4S,5R)-3-[(dibenzylamino)methyl]-4,5-diphenyloxolan-2-one has a molecular weight of 447.58 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-[(dibenzylamino)methyl]-4,5-diphenyloxolan-2-one is sourced from PubChem (CID 72725128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).