(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile

C27H27NO4 — CID 14035477

IUPAC(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile
SMILESN#C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C27H27NO4/c28-16-24-26(30-18-22-12-6-2-7-13-22)27(31-19-23-14-8-3-9-15-23)25(32-24)20-29-17-21-10-4-1-5-11-21/h1-15,24-27H,17-20H2/t24-,25+,26+,27+/m0/s1
InChIKeyPQATZWNKXOJHJA-FICKONGGSA-N
MW429.52 g/mol
LogP4.66
Rot. Bonds10

About (2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile

(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile (PubChem CID 14035477) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is (2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile
PubChem CID14035477
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile
SMILESN#C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C27H27NO4/c28-16-24-26(30-18-22-12-6-2-7-13-22)27(31-19-23-14-8-3-9-15-23)25(32-24)20-29-17-21-10-4-1-5-11-21/h1-15,24-27H,17-20H2/t24-,25+,26+,27+/m0/s1
InChIKeyPQATZWNKXOJHJA-FICKONGGSA-N
XLogP4.66
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3,5-Tri-O-benzoyl-beta-D-ribofuranosyl cyanide
CID 2728914
4-[[(1R,2S,3S,4R)-5-benzyloxy-1-(benzyloxymethyl)-4-[(4-cyanophenyl)methoxy]-2,3-dihydroxy-pentoxy]methyl]benzonitrile
CID 3011266
4-({[(2R,3S,4S,5R)-2,5-bis(benzyloxy)-6-[(4-cyanophenyl)methoxy]-3,4-dihydroxyhexyl]oxy}methyl)benzonitrile
CID 3011281
Tri-O-benzyl-D-galactal
CID 2734741
(3S,4R,5R)-2-chloro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 12799408
1,4:3,6-Dianhydro-2,5-di-o-benzylhexitol
CID 237326
4-[[6-[(4-Cyanophenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzonitrile
CID 18358300
4-[[5-[(4-Cyanophenyl)methoxy]-3,4-dihydroxy-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzonitrile
CID 18358360
(2R,3R,4S,5R)-3,4-Bis(benzyloxy)-2-((benzyloxy)methyl)-5-chlorotetrahydrofuran
CID 10895454
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11059145
Tri-O-benzyl-D-glucal
CID 11742644
(2R,3R,4R)-3,4-Bis(benzyloxy)-2-((benzyloxy)methyl)-5-methoxytetrahydrofuran
CID 11015594

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile?
The IUPAC name of (2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile (CID 14035477) is (2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile.
What is the SMILES notation for (2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile?
The canonical SMILES for (2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile is N#C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile?
The InChIKey is PQATZWNKXOJHJA-FICKONGGSA-N. The full InChI is InChI=1S/C27H27NO4/c28-16-24-26(30-18-22-12-6-2-7-13-22)27(31-19-23-14-8-3-9-15-23)25(32-24)20-29-17-21-10-4-1-5-11-21/h1-15,24-27H,17-20H2/t24-,25+,26+,27+/m0/s1.
What are the key properties of (2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile?
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile has a molecular weight of 429.52 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile is sourced from PubChem (CID 14035477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).