[(2S,3S,3aS,4S,5S)-2-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methanol

C16H31NO5 — CID 135017156

IUPAC[(2S,3S,3aS,4S,5S)-2-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methanol
SMILESCC(C)(C)O[C@H]1[C@@H]2[C@@H](CO)[C@@H](CO)ON2C[C@@H]1OC(C)(C)C
InChIInChI=1S/C16H31NO5/c1-15(2,3)20-11-7-17-13(14(11)21-16(4,5)6)10(8-18)12(9-19)22-17/h10-14,18-19H,7-9H2,1-6H3/t10-,11-,12+,13-,14+/m0/s1
InChIKeyDVZDIHJEOSHXDH-PDWCTOEPSA-N
MW317.43 g/mol
LogP0.95
Rot. Bonds4

About [(2S,3S,3aS,4S,5S)-2-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methanol

[(2S,3S,3aS,4S,5S)-2-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methanol (PubChem CID 135017156) has the molecular formula C16H31NO5 and a molecular weight of 317.43 g/mol. Its IUPAC name is [(2S,3S,3aS,4S,5S)-2-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methanol.

Molecular Properties

Compound Name[(2S,3S,3aS,4S,5S)-2-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methanol
PubChem CID135017156
Molecular FormulaC16H31NO5
Molecular Weight317.43 g/mol
Exact Mass317.22
IUPAC Name[(2S,3S,3aS,4S,5S)-2-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methanol
SMILESCC(C)(C)O[C@H]1[C@@H]2[C@@H](CO)[C@@H](CO)ON2C[C@@H]1OC(C)(C)C
InChIInChI=1S/C16H31NO5/c1-15(2,3)20-11-7-17-13(14(11)21-16(4,5)6)10(8-18)12(9-19)22-17/h10-14,18-19H,7-9H2,1-6H3/t10-,11-,12+,13-,14+/m0/s1
InChIKeyDVZDIHJEOSHXDH-PDWCTOEPSA-N
XLogP0.95
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S,3S,3aS,4S,5S)-2-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methanol with MolForge

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Related Compounds

(1S,2R,5R,6S,10S,11S)-5-(hydroxymethyl)-10,11-bis[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
CID 101394101
(1R,2S,3R,4R,8R,10R,11S,12R)-3,4-bis[(2-methylpropan-2-yl)oxy]-11,12-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-7,9-dioxa-6-azatricyclo[6.4.0.02,6]dodecane
CID 100930614
(2R,3S,4R,6S)-2-(hydroxymethyl)-6-methyl-4-[(2-methylpropan-2-yl)oxy]oxan-3-ol
CID 11160276
6-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxyoxane-3,4-diol
CID 166832148
[(2R,4R)-3-[(2-methylpropan-2-yl)oxy]-4-prop-2-ynoxyoxolan-2-yl]methanol
CID 177296818
[4-hydroxy-6-(hydroxymethyl)-2,5-bis[(2-methylpropan-2-yl)oxy]oxan-3-yl]azanium
CID 153303924
2-tert-butyl-3-(dimethylamino)-6-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxy]oxan-4-ol
CID 123355857
1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine
CID 172518078
(2R,4S,5S)-2-[(3S,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174111415
trans-(1R,2R)-1,2-bis[(2-methylpropan-2-yl)oxy]cyclobutane
CID 66800520
tert-butyl N-[(1R,2S,3S)-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-N-methylcarbamate
CID 170767545
5-amino-2-(hydroxymethyl)-6-(2-methoxypropan-2-yl)-3-[(2-methylpropan-2-yl)oxy]oxan-4-ol
CID 155283405

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,3aS,4S,5S)-2-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methanol?
The IUPAC name of [(2S,3S,3aS,4S,5S)-2-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methanol (CID 135017156) is [(2S,3S,3aS,4S,5S)-2-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methanol.
What is the SMILES notation for [(2S,3S,3aS,4S,5S)-2-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methanol?
The canonical SMILES for [(2S,3S,3aS,4S,5S)-2-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methanol is CC(C)(C)O[C@H]1[C@@H]2[C@@H](CO)[C@@H](CO)ON2C[C@@H]1OC(C)(C)C.
What is the InChIKey of [(2S,3S,3aS,4S,5S)-2-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methanol?
The InChIKey is DVZDIHJEOSHXDH-PDWCTOEPSA-N. The full InChI is InChI=1S/C16H31NO5/c1-15(2,3)20-11-7-17-13(14(11)21-16(4,5)6)10(8-18)12(9-19)22-17/h10-14,18-19H,7-9H2,1-6H3/t10-,11-,12+,13-,14+/m0/s1.
What are the key properties of [(2S,3S,3aS,4S,5S)-2-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methanol?
[(2S,3S,3aS,4S,5S)-2-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methanol has a molecular weight of 317.43 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,3aS,4S,5S)-2-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methanol is sourced from PubChem (CID 135017156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).