2-[(2R,3S,4S,5R,6S)-6-[3-[(4-ethynylphenyl)methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile

C23H23NO4 — CID 58587512

IUPAC2-[(2R,3S,4S,5R,6S)-6-[3-[(4-ethynylphenyl)methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile
SMILESC#Cc1ccc(Cc2cc([C@@H]3O[C@H](CC#N)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIInChI=1S/C23H23NO4/c1-3-15-5-7-16(8-6-15)12-18-13-17(9-4-14(18)2)23-22(27)21(26)20(25)19(28-23)10-11-24/h1,4-9,13,19-23,25-27H,10,12H2,2H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyFYXITLCVWQIHGO-ZQGJOIPISA-N
MW377.44 g/mol
LogP2.00
Rot. Bonds4

About 2-[(2R,3S,4S,5R,6S)-6-[3-[(4-ethynylphenyl)methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile

2-[(2R,3S,4S,5R,6S)-6-[3-[(4-ethynylphenyl)methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile (PubChem CID 58587512) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[(2R,3S,4S,5R,6S)-6-[3-[(4-ethynylphenyl)methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2R,3S,4S,5R,6S)-6-[3-[(4-ethynylphenyl)methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile
PubChem CID58587512
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name2-[(2R,3S,4S,5R,6S)-6-[3-[(4-ethynylphenyl)methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile
SMILESC#Cc1ccc(Cc2cc([C@@H]3O[C@H](CC#N)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIInChI=1S/C23H23NO4/c1-3-15-5-7-16(8-6-15)12-18-13-17(9-4-14(18)2)23-22(27)21(26)20(25)19(28-23)10-11-24/h1,4-9,13,19-23,25-27H,10,12H2,2H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyFYXITLCVWQIHGO-ZQGJOIPISA-N
XLogP2.00
TPSA93.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154283673
(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89067443
2-[(4-ethynylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;methane;oxolane
CID 143401080
(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-ethynylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139468409
(2S,3R,4R,5S,6R)-2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate
CID 143419862
(2S,3R,4R,5S,6R)-2-[3-[[4-(1-hydroxycyclobutyl)phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67579450
(2S,3R,4R,5S,6R)-2-[3-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153285745
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(4-pyrimidin-5-yloxyphenyl)methyl]phenyl]oxane-3,4,5-triol
CID 59167837
2-[[4-(hydroxymethyl)phenyl]methyl]-4-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143574228
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11697415
(2R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol
CID 175600530
(2S,3R,4R,5S,6R)-2-[3-[[4-[(1R)-3-hydroxycyclopentyl]oxyphenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143419856

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S,5R,6S)-6-[3-[(4-ethynylphenyl)methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile?
The IUPAC name of 2-[(2R,3S,4S,5R,6S)-6-[3-[(4-ethynylphenyl)methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile (CID 58587512) is 2-[(2R,3S,4S,5R,6S)-6-[3-[(4-ethynylphenyl)methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2R,3S,4S,5R,6S)-6-[3-[(4-ethynylphenyl)methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile?
The canonical SMILES for 2-[(2R,3S,4S,5R,6S)-6-[3-[(4-ethynylphenyl)methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile is C#Cc1ccc(Cc2cc([C@@H]3O[C@H](CC#N)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1.
What is the InChIKey of 2-[(2R,3S,4S,5R,6S)-6-[3-[(4-ethynylphenyl)methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile?
The InChIKey is FYXITLCVWQIHGO-ZQGJOIPISA-N. The full InChI is InChI=1S/C23H23NO4/c1-3-15-5-7-16(8-6-15)12-18-13-17(9-4-14(18)2)23-22(27)21(26)20(25)19(28-23)10-11-24/h1,4-9,13,19-23,25-27H,10,12H2,2H3/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of 2-[(2R,3S,4S,5R,6S)-6-[3-[(4-ethynylphenyl)methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile?
2-[(2R,3S,4S,5R,6S)-6-[3-[(4-ethynylphenyl)methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile has a molecular weight of 377.44 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4S,5R,6S)-6-[3-[(4-ethynylphenyl)methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile is sourced from PubChem (CID 58587512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).