(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-carbonitrile

C28H27NO4 — CID 132555832

IUPAC(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-carbonitrile
SMILESN#CC1=C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C28H27NO4/c29-17-25-16-26(31-19-23-12-6-2-7-13-23)28(32-20-24-14-8-3-9-15-24)27(33-25)21-30-18-22-10-4-1-5-11-22/h1-16,26-28H,18-21H2/t26-,27-,28-/m1/s1
InChIKeyUABWDFNHJYYCSR-JCYYIGJDSA-N
MW441.53 g/mol
LogP5.18
Rot. Bonds10

About (2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-carbonitrile

(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-carbonitrile (PubChem CID 132555832) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is (2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-carbonitrile
PubChem CID132555832
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-carbonitrile
SMILESN#CC1=C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C28H27NO4/c29-17-25-16-26(31-19-23-12-6-2-7-13-23)28(32-20-24-14-8-3-9-15-24)27(33-25)21-30-18-22-10-4-1-5-11-22/h1-16,26-28H,18-21H2/t26-,27-,28-/m1/s1
InChIKeyUABWDFNHJYYCSR-JCYYIGJDSA-N
XLogP5.18
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,4R)-6-phenyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
CID 10074401
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
CID 2734741
methyl 3-[(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]propanoate
CID 100981942
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
(4S,6R)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxane-2-carbonitrile
CID 11294426
(5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134832144
3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 77175213
(E,4Z)-4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]but-2-enenitrile
CID 11478821
(2R,3S,4R)-6-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 53391581
4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2-carbonitrile
CID 121355445
(2S,3R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrofuran
CID 10780268

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-carbonitrile?
The IUPAC name of (2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-carbonitrile (CID 132555832) is (2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-carbonitrile.
What is the SMILES notation for (2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-carbonitrile?
The canonical SMILES for (2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-carbonitrile is N#CC1=C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1.
What is the InChIKey of (2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-carbonitrile?
The InChIKey is UABWDFNHJYYCSR-JCYYIGJDSA-N. The full InChI is InChI=1S/C28H27NO4/c29-17-25-16-26(31-19-23-12-6-2-7-13-23)28(32-20-24-14-8-3-9-15-24)27(33-25)21-30-18-22-10-4-1-5-11-22/h1-16,26-28H,18-21H2/t26-,27-,28-/m1/s1.
What are the key properties of (2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-carbonitrile?
(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-carbonitrile has a molecular weight of 441.53 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-carbonitrile is sourced from PubChem (CID 132555832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).