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

C21H21NO3 — CID 46187979

IUPAC(2S,3S,4S,5R)-5-ethenyl-3,4-bis(phenylmethoxy)oxolane-2-carbonitrile
SMILESC=C[C@H]1O[C@@H](C#N)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C21H21NO3/c1-2-18-20(23-14-16-9-5-3-6-10-16)21(19(13-22)25-18)24-15-17-11-7-4-8-12-17/h2-12,18-21H,1,14-15H2/t18-,19+,20+,21+/m1/s1
InChIKeyHNSIUFJAHXJMTB-ANULTFPQSA-N
MW335.40 g/mol
LogP3.63
Rot. Bonds7

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

(2S,3S,4S,5R)-5-ethenyl-3,4-bis(phenylmethoxy)oxolane-2-carbonitrile (PubChem CID 46187979) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2S,3S,4S,5R)-5-ethenyl-3,4-bis(phenylmethoxy)oxolane-2-carbonitrile.

Molecular Properties

Compound Name(2S,3S,4S,5R)-5-ethenyl-3,4-bis(phenylmethoxy)oxolane-2-carbonitrile
PubChem CID46187979
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(2S,3S,4S,5R)-5-ethenyl-3,4-bis(phenylmethoxy)oxolane-2-carbonitrile
SMILESC=C[C@H]1O[C@@H](C#N)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C21H21NO3/c1-2-18-20(23-14-16-9-5-3-6-10-16)21(19(13-22)25-18)24-15-17-11-7-4-8-12-17/h2-12,18-21H,1,14-15H2/t18-,19+,20+,21+/m1/s1
InChIKeyHNSIUFJAHXJMTB-ANULTFPQSA-N
XLogP3.63
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5R,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 100977031
(2R,3S,4S,5R,6S)-2-ethenyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 14216835
(2S,3S,4R,5S)-2-ethenyl-6-methylidene-3,4,5-tris(phenylmethoxy)oxane
CID 101055256
[(2R,3R,4S,5S,6R)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 101254952
4,5-dimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane-2-carbonitrile
CID 121355445
(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonitrile
CID 11608796
(2R,3R,4R,4aS,9aS)-2-ethenyl-4-phenylmethoxy-3-prop-2-enoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine
CID 11824069
(2S,3S,4R,5R,6R)-2-ethenyl-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25169660
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
[(2R,3R,4R,5S,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11801923
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
tert-butyl-[4-[(3R,4S,5R,6S)-2-ethenyl-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxybut-2-ynoxy]-dimethylsilane
CID 100970687

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-5-ethenyl-3,4-bis(phenylmethoxy)oxolane-2-carbonitrile?
The IUPAC name of (2S,3S,4S,5R)-5-ethenyl-3,4-bis(phenylmethoxy)oxolane-2-carbonitrile (CID 46187979) is (2S,3S,4S,5R)-5-ethenyl-3,4-bis(phenylmethoxy)oxolane-2-carbonitrile.
What is the SMILES notation for (2S,3S,4S,5R)-5-ethenyl-3,4-bis(phenylmethoxy)oxolane-2-carbonitrile?
The canonical SMILES for (2S,3S,4S,5R)-5-ethenyl-3,4-bis(phenylmethoxy)oxolane-2-carbonitrile is C=C[C@H]1O[C@@H](C#N)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3S,4S,5R)-5-ethenyl-3,4-bis(phenylmethoxy)oxolane-2-carbonitrile?
The InChIKey is HNSIUFJAHXJMTB-ANULTFPQSA-N. The full InChI is InChI=1S/C21H21NO3/c1-2-18-20(23-14-16-9-5-3-6-10-16)21(19(13-22)25-18)24-15-17-11-7-4-8-12-17/h2-12,18-21H,1,14-15H2/t18-,19+,20+,21+/m1/s1.
What are the key properties of (2S,3S,4S,5R)-5-ethenyl-3,4-bis(phenylmethoxy)oxolane-2-carbonitrile?
(2S,3S,4S,5R)-5-ethenyl-3,4-bis(phenylmethoxy)oxolane-2-carbonitrile has a molecular weight of 335.40 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-5-ethenyl-3,4-bis(phenylmethoxy)oxolane-2-carbonitrile is sourced from PubChem (CID 46187979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).