(1R,2R)-2-(dibenzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol

C23H31NO5 — CID 10525094

IUPAC(1R,2R)-2-(dibenzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol
SMILESCC1(C)O[C@@H]([C@H](O)[C@@H](CO)N(Cc2ccccc2)Cc2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C23H31NO5/c1-23(2)28-20(16-26)22(29-23)21(27)19(15-25)24(13-17-9-5-3-6-10-17)14-18-11-7-4-8-12-18/h3-12,19-22,25-27H,13-16H2,1-2H3/t19-,20-,21-,22-/m1/s1
InChIKeyUOQFXMAJFJTXIO-GXRSIYKFSA-N
MW401.50 g/mol
LogP1.92
Rot. Bonds9

About (1R,2R)-2-(dibenzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol

(1R,2R)-2-(dibenzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol (PubChem CID 10525094) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is (1R,2R)-2-(dibenzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol.

Molecular Properties

Compound Name(1R,2R)-2-(dibenzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol
PubChem CID10525094
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name(1R,2R)-2-(dibenzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol
SMILESCC1(C)O[C@@H]([C@H](O)[C@@H](CO)N(Cc2ccccc2)Cc2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C23H31NO5/c1-23(2)28-20(16-26)22(29-23)21(27)19(15-25)24(13-17-9-5-3-6-10-17)14-18-11-7-4-8-12-18/h3-12,19-22,25-27H,13-16H2,1-2H3/t19-,20-,21-,22-/m1/s1
InChIKeyUOQFXMAJFJTXIO-GXRSIYKFSA-N
XLogP1.92
TPSA82.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2R)-2-(dibenzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol with MolForge

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Related Compounds

[(4S,5S)-5-benzyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 118379229
(5-benzyl-2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 123528686
N-benzyl-1-[(4S,5S)-5-[[benzyl(methyl)amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methylmethanamine
CID 129433805
(1R)-1-[(4R,5R)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 70675862
(2S,3R)-3-(dibenzylamino)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propane-1,2-diol
CID 53355406
(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethane-1,2-diol
CID 54327458
[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 23245446
benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
CID 56840455
(2S)-2-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 131019398
[(4R,5R)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 73057850
2-hydroxy-2-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 130020566
(2R,3S)-3-(dibenzylamino)-4-phenylbutane-1,2-diol
CID 11142964

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-(dibenzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol?
The IUPAC name of (1R,2R)-2-(dibenzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol (CID 10525094) is (1R,2R)-2-(dibenzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol.
What is the SMILES notation for (1R,2R)-2-(dibenzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol?
The canonical SMILES for (1R,2R)-2-(dibenzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol is CC1(C)O[C@@H]([C@H](O)[C@@H](CO)N(Cc2ccccc2)Cc2ccccc2)[C@@H](CO)O1.
What is the InChIKey of (1R,2R)-2-(dibenzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol?
The InChIKey is UOQFXMAJFJTXIO-GXRSIYKFSA-N. The full InChI is InChI=1S/C23H31NO5/c1-23(2)28-20(16-26)22(29-23)21(27)19(15-25)24(13-17-9-5-3-6-10-17)14-18-11-7-4-8-12-18/h3-12,19-22,25-27H,13-16H2,1-2H3/t19-,20-,21-,22-/m1/s1.
What are the key properties of (1R,2R)-2-(dibenzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol?
(1R,2R)-2-(dibenzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol has a molecular weight of 401.50 g/mol, XLogP of 1.92, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-(dibenzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol is sourced from PubChem (CID 10525094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).