4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-2-[(4-propan-2-ylphenyl)methyl]benzonitrile;hydrate

C24H31NO6 — CID 143667270

IUPAC4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-2-[(4-propan-2-ylphenyl)methyl]benzonitrile;hydrate
SMILESCOc1cc(C#N)c(Cc2ccc(C(C)C)cc2)cc1[C@@H]1O[C@H](CO)C[C@H](O)[C@H]1O.O
InChIInChI=1S/C24H29NO5.H2O/c1-14(2)16-6-4-15(5-7-16)8-17-9-20(22(29-3)10-18(17)12-25)24-23(28)21(27)11-19(13-26)30-24;/h4-7,9-10,14,19,21,23-24,26-28H,8,11,13H2,1-3H3;1H2/t19-,21-,23+,24-;/m0./s1
InChIKeyOZBUWJMVGKVVHJ-NHTGUNLYSA-N
MW429.51 g/mol
LogP2.00
Rot. Bonds6

About 4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-2-[(4-propan-2-ylphenyl)methyl]benzonitrile;hydrate

4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-2-[(4-propan-2-ylphenyl)methyl]benzonitrile;hydrate (PubChem CID 143667270) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is 4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-2-[(4-propan-2-ylphenyl)methyl]benzonitrile;hydrate.

Molecular Properties

Compound Name4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-2-[(4-propan-2-ylphenyl)methyl]benzonitrile;hydrate
PubChem CID143667270
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-2-[(4-propan-2-ylphenyl)methyl]benzonitrile;hydrate
SMILESCOc1cc(C#N)c(Cc2ccc(C(C)C)cc2)cc1[C@@H]1O[C@H](CO)C[C@H](O)[C@H]1O.O
InChIInChI=1S/C24H29NO5.H2O/c1-14(2)16-6-4-15(5-7-16)8-17-9-20(22(29-3)10-18(17)12-25)24-23(28)21(27)11-19(13-26)30-24;/h4-7,9-10,14,19,21,23-24,26-28H,8,11,13H2,1-3H3;1H2/t19-,21-,23+,24-;/m0./s1
InChIKeyOZBUWJMVGKVVHJ-NHTGUNLYSA-N
XLogP2.00
TPSA134.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-(hydroxymethyl)-2-[4-methoxy-3-[(4-methylphenyl)methyl]phenyl]oxane-3,4-diol
CID 163887720
2-(1-benzothiophen-2-ylmethyl)-4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile
CID 123815334
5-cyclobutyloxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-hydroxyphenyl)methyl]benzonitrile
CID 143739357
4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-ethylphenyl)methyl]-5-methylbenzonitrile
CID 166735989
(2S,3S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 163603305
(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 78321494
acetic acid;[4-acetyloxy-6-[4-cyano-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]oxan-2-yl]methyl acetate
CID 143739286
4-[(2R,4R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-methoxyphenyl)methyl]benzonitrile
CID 143526213
2-[(4-ethylphenyl)methyl]-5-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile
CID 69260202
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076953
2-[2-ethoxy-5-[(4-ethoxyphenyl)methyl]-4-methoxyphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 145041957
(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-[2-[(4-propan-2-ylphenyl)methyl]phenoxy]cyclohexane-1,2,3-triol
CID 11718002

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-2-[(4-propan-2-ylphenyl)methyl]benzonitrile;hydrate?
The IUPAC name of 4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-2-[(4-propan-2-ylphenyl)methyl]benzonitrile;hydrate (CID 143667270) is 4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-2-[(4-propan-2-ylphenyl)methyl]benzonitrile;hydrate.
What is the SMILES notation for 4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-2-[(4-propan-2-ylphenyl)methyl]benzonitrile;hydrate?
The canonical SMILES for 4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-2-[(4-propan-2-ylphenyl)methyl]benzonitrile;hydrate is COc1cc(C#N)c(Cc2ccc(C(C)C)cc2)cc1[C@@H]1O[C@H](CO)C[C@H](O)[C@H]1O.O.
What is the InChIKey of 4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-2-[(4-propan-2-ylphenyl)methyl]benzonitrile;hydrate?
The InChIKey is OZBUWJMVGKVVHJ-NHTGUNLYSA-N. The full InChI is InChI=1S/C24H29NO5.H2O/c1-14(2)16-6-4-15(5-7-16)8-17-9-20(22(29-3)10-18(17)12-25)24-23(28)21(27)11-19(13-26)30-24;/h4-7,9-10,14,19,21,23-24,26-28H,8,11,13H2,1-3H3;1H2/t19-,21-,23+,24-;/m0./s1.
What are the key properties of 4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-2-[(4-propan-2-ylphenyl)methyl]benzonitrile;hydrate?
4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-2-[(4-propan-2-ylphenyl)methyl]benzonitrile;hydrate has a molecular weight of 429.51 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-2-[(4-propan-2-ylphenyl)methyl]benzonitrile;hydrate is sourced from PubChem (CID 143667270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).