3-[(2R,3R,4S,5S)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxypropanenitrile

C30H33NO6 — CID 10649147

IUPAC3-[(2R,3R,4S,5S)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxypropanenitrile
SMILESN#CCCO[C@@H]1O[C@@H]([C@H](O)COCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C30H33NO6/c31-17-10-18-34-30-29(36-21-25-15-8-3-9-16-25)28(35-20-24-13-6-2-7-14-24)27(37-30)26(32)22-33-19-23-11-4-1-5-12-23/h1-9,11-16,26-30,32H,10,18-22H2/t26-,27+,28+,29-,30-/m1/s1
InChIKeyXWMVALJTZSUHMD-HBMYTODVSA-N
MW503.60 g/mol
LogP4.39
Rot. Bonds14

About 3-[(2R,3R,4S,5S)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxypropanenitrile

3-[(2R,3R,4S,5S)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxypropanenitrile (PubChem CID 10649147) has the molecular formula C30H33NO6 and a molecular weight of 503.60 g/mol. Its IUPAC name is 3-[(2R,3R,4S,5S)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxypropanenitrile.

Molecular Properties

Compound Name3-[(2R,3R,4S,5S)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxypropanenitrile
PubChem CID10649147
Molecular FormulaC30H33NO6
Molecular Weight503.60 g/mol
Exact Mass503.23
IUPAC Name3-[(2R,3R,4S,5S)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxypropanenitrile
SMILESN#CCCO[C@@H]1O[C@@H]([C@H](O)COCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C30H33NO6/c31-17-10-18-34-30-29(36-21-25-15-8-3-9-16-25)28(35-20-24-13-6-2-7-14-24)27(37-30)26(32)22-33-19-23-11-4-1-5-12-23/h1-9,11-16,26-30,32H,10,18-22H2/t26-,27+,28+,29-,30-/m1/s1
InChIKeyXWMVALJTZSUHMD-HBMYTODVSA-N
XLogP4.39
TPSA90.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethanol
CID 134423079
1-[5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]ethane-1,2-diol
CID 563648
(1R)-1-[(2S,3S,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]ethane-1,2-diol
CID 22215147
(1S)-1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol
CID 101047701
1-[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanol
CID 123779801
1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol
CID 59819467
3-[[di(propan-2-yl)amino]-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphosphanyl]oxypropanenitrile
CID 102030990
(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,4-bis(phenylmethoxy)oxolan-3-ol
CID 102374527
1-[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-yn-1-ol
CID 132597133
(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)oxolan-2-ol
CID 97267896
(1R)-1-[(2S,3R,4S,5S)-3-hydroxy-5-octoxy-4-phenylmethoxyoxolan-2-yl]ethane-1,2-diol
CID 15946241
(3S,4R,5R)-2-(2-phenylethoxy)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 102030658

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4S,5S)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxypropanenitrile?
The IUPAC name of 3-[(2R,3R,4S,5S)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxypropanenitrile (CID 10649147) is 3-[(2R,3R,4S,5S)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxypropanenitrile.
What is the SMILES notation for 3-[(2R,3R,4S,5S)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxypropanenitrile?
The canonical SMILES for 3-[(2R,3R,4S,5S)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxypropanenitrile is N#CCCO[C@@H]1O[C@@H]([C@H](O)COCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of 3-[(2R,3R,4S,5S)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxypropanenitrile?
The InChIKey is XWMVALJTZSUHMD-HBMYTODVSA-N. The full InChI is InChI=1S/C30H33NO6/c31-17-10-18-34-30-29(36-21-25-15-8-3-9-16-25)28(35-20-24-13-6-2-7-14-24)27(37-30)26(32)22-33-19-23-11-4-1-5-12-23/h1-9,11-16,26-30,32H,10,18-22H2/t26-,27+,28+,29-,30-/m1/s1.
What are the key properties of 3-[(2R,3R,4S,5S)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxypropanenitrile?
3-[(2R,3R,4S,5S)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxypropanenitrile has a molecular weight of 503.60 g/mol, XLogP of 4.39, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4S,5S)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxypropanenitrile is sourced from PubChem (CID 10649147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).