4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one

C27H35NO8 — CID 54736028

IUPAC4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one
SMILESCC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.O=C1OC(C(O)CO)C(O)=C1O
InChIInChI=1S/C21H27NO2.C6H8O6/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17;7-1-2(8)5-3(9)4(10)6(11)12-5/h2-10,16,18,21,23-24H,11-15H2,1H3;2,5,7-10H,1H2
InChIKeyVFXPZZYUOGUEKI-UHFFFAOYSA-N
MW501.58 g/mol
LogP2.36
Rot. Bonds7

About 4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one

4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one (PubChem CID 54736028) has the molecular formula C27H35NO8 and a molecular weight of 501.58 g/mol. Its IUPAC name is 4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one
PubChem CID54736028
Molecular FormulaC27H35NO8
Molecular Weight501.58 g/mol
Exact Mass501.24
IUPAC Name4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one
SMILESCC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.O=C1OC(C(O)CO)C(O)=C1O
InChIInChI=1S/C21H27NO2.C6H8O6/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17;7-1-2(8)5-3(9)4(10)6(11)12-5/h2-10,16,18,21,23-24H,11-15H2,1H3;2,5,7-10H,1H2
InChIKeyVFXPZZYUOGUEKI-UHFFFAOYSA-N
XLogP2.36
TPSA150.92 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 52.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol
CID 138753340
(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-(4-bromophenyl)propan-1-ol
CID 45258690
5-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]-1,3-dihydrobenzimidazol-2-one
CID 14678964
(1R,2R)-1-[4-(benzhydrylideneamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol
CID 45258806
4-[(1S,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
CID 6603988
4-[(1R,2R)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
CID 54452622
4-[2-[4-[(3-cyclohexylphenyl)methyl]piperidin-1-yl]-1-hydroxypropyl]phenol
CID 71008556
4-[(1S)-4-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylbutyl]phenol
CID 56974173
benzoic acid;4-[3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
CID 174298684
(1R,2R)-1-[4-(8-aminooctylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol
CID 45258577
(1R,2R)-1-[4-(6-aminohexylamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol;trihydrochloride
CID 45258576
6-[4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 78411292

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one?
The IUPAC name of 4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one (CID 54736028) is 4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one.
What is the SMILES notation for 4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one?
The canonical SMILES for 4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one is CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.O=C1OC(C(O)CO)C(O)=C1O.
What is the InChIKey of 4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one?
The InChIKey is VFXPZZYUOGUEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2.C6H8O6/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17;7-1-2(8)5-3(9)4(10)6(11)12-5/h2-10,16,18,21,23-24H,11-15H2,1H3;2,5,7-10H,1H2.
What are the key properties of 4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one?
4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one has a molecular weight of 501.58 g/mol, XLogP of 2.36, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one is sourced from PubChem (CID 54736028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).