(2S)-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]propan-2-ol

C31H37NO5 — CID 71763055

IUPAC(2S)-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]propan-2-ol
SMILESC[C@H](O)C[C@H]1C[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N2O1
InChIInChI=1S/C31H37NO5/c1-23(33)17-27-18-28-30(35-20-25-13-7-3-8-14-25)31(36-21-26-15-9-4-10-16-26)29(32(28)37-27)22-34-19-24-11-5-2-6-12-24/h2-16,23,27-31,33H,17-22H2,1H3/t23-,27-,28+,29+,30+,31+/m0/s1
InChIKeyNFAWJGZLFDPGKW-PYSZRVOTSA-N
MW503.64 g/mol
LogP4.90
Rot. Bonds12

About (2S)-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]propan-2-ol

(2S)-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]propan-2-ol (PubChem CID 71763055) has the molecular formula C31H37NO5 and a molecular weight of 503.64 g/mol. Its IUPAC name is (2S)-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]propan-2-ol.

Molecular Properties

Compound Name(2S)-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]propan-2-ol
PubChem CID71763055
Molecular FormulaC31H37NO5
Molecular Weight503.64 g/mol
Exact Mass503.27
IUPAC Name(2S)-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]propan-2-ol
SMILESC[C@H](O)C[C@H]1C[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N2O1
InChIInChI=1S/C31H37NO5/c1-23(33)17-27-18-28-30(35-20-25-13-7-3-8-14-25)31(36-21-26-15-9-4-10-16-26)29(32(28)37-27)22-34-19-24-11-5-2-6-12-24/h2-16,23,27-31,33H,17-22H2,1H3/t23-,27-,28+,29+,30+,31+/m0/s1
InChIKeyNFAWJGZLFDPGKW-PYSZRVOTSA-N
XLogP4.90
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-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]propan-2-ol with MolForge

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Related Compounds

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CID 10579013
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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
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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
[(1S,2S,4R,7R,8R,9R)-8,9-bis(phenylmethoxy)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-yl]methoxy-tert-butyl-dimethylsilane
CID 46178062
(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
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(3R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile
CID 46188979

Frequently Asked Questions

What is the IUPAC name of (2S)-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]propan-2-ol?
The IUPAC name of (2S)-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]propan-2-ol (CID 71763055) is (2S)-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]propan-2-ol.
What is the SMILES notation for (2S)-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]propan-2-ol?
The canonical SMILES for (2S)-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]propan-2-ol is C[C@H](O)C[C@H]1C[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N2O1.
What is the InChIKey of (2S)-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]propan-2-ol?
The InChIKey is NFAWJGZLFDPGKW-PYSZRVOTSA-N. The full InChI is InChI=1S/C31H37NO5/c1-23(33)17-27-18-28-30(35-20-25-13-7-3-8-14-25)31(36-21-26-15-9-4-10-16-26)29(32(28)37-27)22-34-19-24-11-5-2-6-12-24/h2-16,23,27-31,33H,17-22H2,1H3/t23-,27-,28+,29+,30+,31+/m0/s1.
What are the key properties of (2S)-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]propan-2-ol?
(2S)-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]propan-2-ol has a molecular weight of 503.64 g/mol, XLogP of 4.90, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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]propan-2-ol is sourced from PubChem (CID 71763055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).