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

C30H35NO6 — CID 101486837

IUPAC(1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethane-1,2-diol
SMILESOC[C@H](O)[C@H]1CC2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N2O1
InChIInChI=1S/C30H35NO6/c32-17-27(33)28-16-25-29(35-19-23-12-6-2-7-13-23)30(36-20-24-14-8-3-9-15-24)26(31(25)37-28)21-34-18-22-10-4-1-5-11-22/h1-15,25-30,32-33H,16-21H2/t25?,26-,27+,28-,29-,30-/m1/s1
InChIKeyUYIQVUZXPJCYNE-SSFWKREQSA-N
MW505.61 g/mol
LogP3.48
Rot. Bonds12

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

(1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethane-1,2-diol (PubChem CID 101486837) has the molecular formula C30H35NO6 and a molecular weight of 505.61 g/mol. Its IUPAC name is (1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethane-1,2-diol
PubChem CID101486837
Molecular FormulaC30H35NO6
Molecular Weight505.61 g/mol
Exact Mass505.25
IUPAC Name(1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethane-1,2-diol
SMILESOC[C@H](O)[C@H]1CC2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N2O1
InChIInChI=1S/C30H35NO6/c32-17-27(33)28-16-25-29(35-19-23-12-6-2-7-13-23)30(36-20-24-14-8-3-9-15-24)26(31(25)37-28)21-34-18-22-10-4-1-5-11-22/h1-15,25-30,32-33H,16-21H2/t25?,26-,27+,28-,29-,30-/m1/s1
InChIKeyUYIQVUZXPJCYNE-SSFWKREQSA-N
XLogP3.48
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018378
methyl (2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 101233499
methyl (2R,3aS,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018494
[(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
CID 11092599
3-[(2R,3R,4R,5R)-1-tert-butyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propane-1,2-diol
CID 90044592
dimethyl (2R,3S,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate
CID 101233498
(1S,2S,3S,5S,8S)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 46188980
(1R)-1-[(5S)-3-(phenylmethoxymethyl)-4,5-dihydro-1,2-oxazol-5-yl]ethane-1,2-diol
CID 10800738
(2R,3R,5R,6R)-2,3-dihydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylic acid
CID 130422396
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(1R)-1-[(1R,2R)-2-(phenylmethoxymethyl)cyclopent-3-en-1-yl]ethane-1,2-diol
CID 135038520
2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethanol
CID 45357835

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethane-1,2-diol (CID 101486837) is (1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethane-1,2-diol is OC[C@H](O)[C@H]1CC2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N2O1.
What is the InChIKey of (1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethane-1,2-diol?
The InChIKey is UYIQVUZXPJCYNE-SSFWKREQSA-N. The full InChI is InChI=1S/C30H35NO6/c32-17-27(33)28-16-25-29(35-19-23-12-6-2-7-13-23)30(36-20-24-14-8-3-9-15-24)26(31(25)37-28)21-34-18-22-10-4-1-5-11-22/h1-15,25-30,32-33H,16-21H2/t25?,26-,27+,28-,29-,30-/m1/s1.
What are the key properties of (1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethane-1,2-diol?
(1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethane-1,2-diol has a molecular weight of 505.61 g/mol, XLogP of 3.48, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethane-1,2-diol is sourced from PubChem (CID 101486837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).