(1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol

C30H35NO5 — CID 71763057

IUPAC(1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol
SMILESC[C@@H](O)[C@H]1C[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N2O1
InChIInChI=1S/C30H35NO5/c1-22(32)28-17-26-29(34-19-24-13-7-3-8-14-24)30(35-20-25-15-9-4-10-16-25)27(31(26)36-28)21-33-18-23-11-5-2-6-12-23/h2-16,22,26-30,32H,17-21H2,1H3/t22-,26-,27-,28-,29-,30-/m1/s1
InChIKeyPXUBFNYMSBCYTB-GESRMCJESA-N
MW489.61 g/mol
LogP4.51
Rot. Bonds11

About (1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol

(1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol (PubChem CID 71763057) has the molecular formula C30H35NO5 and a molecular weight of 489.61 g/mol. Its IUPAC name is (1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol
PubChem CID71763057
Molecular FormulaC30H35NO5
Molecular Weight489.61 g/mol
Exact Mass489.25
IUPAC Name(1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol
SMILESC[C@@H](O)[C@H]1C[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N2O1
InChIInChI=1S/C30H35NO5/c1-22(32)28-17-26-29(34-19-24-13-7-3-8-14-24)30(35-20-25-15-9-4-10-16-25)27(31(26)36-28)21-33-18-23-11-5-2-6-12-23/h2-16,22,26-30,32H,17-21H2,1H3/t22-,26-,27-,28-,29-,30-/m1/s1
InChIKeyPXUBFNYMSBCYTB-GESRMCJESA-N
XLogP4.51
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol with MolForge

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Related Compounds

8-Indolizinol, octahydro-1,6,7-tris(phenylmethoxy)-, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 97545952
(1R,2R,3S,8R,10R,11R,12R)-3-[(2-methylpropan-2-yl)oxy]-11,12-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-7,9-dioxa-6-azatricyclo[6.4.0.02,6]dodecane
CID 10579013
(1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 11339728
(1R,4S,7S,8R,9S,10R,11R)-3-methyl-8,9,10-tris(phenylmethoxy)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecane
CID 10624835
(1R,2R,3S,8R,10R,11S,12R)-3-[(2-methylpropan-2-yl)oxy]-11,12-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-7,9-dioxa-6-azatricyclo[6.4.0.02,6]dodecane
CID 10626933
(2R,3R,4R,5R)-2-but-3-enyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 24873902
(2R,3R,4R,5R)-1-hydroxy-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)pyrrolidine
CID 24899626
(2R,3R,4R,5R)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 25179827
(3R,4R,5R)-2-benzyl-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxyoxazinan-5-ol
CID 46180494
(2S,3S,4S,5S)-2-(3,3-dimethoxypropyl)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 46188977
(1S,2S,3S,5S,8S)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 46188980
(2S,3S,4S,5S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 53381067

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol?
The IUPAC name of (1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol (CID 71763057) is (1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol?
The canonical SMILES for (1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol is C[C@@H](O)[C@H]1C[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N2O1.
What is the InChIKey of (1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol?
The InChIKey is PXUBFNYMSBCYTB-GESRMCJESA-N. The full InChI is InChI=1S/C30H35NO5/c1-22(32)28-17-26-29(34-19-24-13-7-3-8-14-24)30(35-20-25-15-9-4-10-16-25)27(31(26)36-28)21-33-18-23-11-5-2-6-12-23/h2-16,22,26-30,32H,17-21H2,1H3/t22-,26-,27-,28-,29-,30-/m1/s1.
What are the key properties of (1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol?
(1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol has a molecular weight of 489.61 g/mol, XLogP of 4.51, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol is sourced from PubChem (CID 71763057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).