(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[4-[(4-hydroxypiperidin-1-yl)-phenylmethyl]phenyl]oxane-2,3,4,5-tetrol

C24H31NO7 — CID 69278396

IUPAC(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[4-[(4-hydroxypiperidin-1-yl)-phenylmethyl]phenyl]oxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@@H](O)[C@@](O)(c2ccc(C(c3ccccc3)N3CCC(O)CC3)cc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H31NO7/c26-14-19-21(28)22(29)24(31,23(30)32-19)17-8-6-16(7-9-17)20(15-4-2-1-3-5-15)25-12-10-18(27)11-13-25/h1-9,18-23,26-31H,10-14H2/t19-,20?,21-,22+,23-,24-/m1/s1
InChIKeyMQLTWBIZEOONMF-XOTJWQDKSA-N
MW445.51 g/mol
LogP-0.15
Rot. Bonds5

About (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[4-[(4-hydroxypiperidin-1-yl)-phenylmethyl]phenyl]oxane-2,3,4,5-tetrol

(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[4-[(4-hydroxypiperidin-1-yl)-phenylmethyl]phenyl]oxane-2,3,4,5-tetrol (PubChem CID 69278396) has the molecular formula C24H31NO7 and a molecular weight of 445.51 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[4-[(4-hydroxypiperidin-1-yl)-phenylmethyl]phenyl]oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[4-[(4-hydroxypiperidin-1-yl)-phenylmethyl]phenyl]oxane-2,3,4,5-tetrol
PubChem CID69278396
Molecular FormulaC24H31NO7
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Name(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[4-[(4-hydroxypiperidin-1-yl)-phenylmethyl]phenyl]oxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@@H](O)[C@@](O)(c2ccc(C(c3ccccc3)N3CCC(O)CC3)cc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H31NO7/c26-14-19-21(28)22(29)24(31,23(30)32-19)17-8-6-16(7-9-17)20(15-4-2-1-3-5-15)25-12-10-18(27)11-13-25/h1-9,18-23,26-31H,10-14H2/t19-,20?,21-,22+,23-,24-/m1/s1
InChIKeyMQLTWBIZEOONMF-XOTJWQDKSA-N
XLogP-0.15
TPSA133.85 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 5-0.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3-phenyloxane-2,3,4,5-tetrol
CID 57135995
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]oxane-2,3,4,5-tetrol
CID 69411790
1-(2-amino-1-phenylethyl)pyrrolidin-3-ol
CID 62941324
1-[(4-ethylphenyl)-phenylmethyl]piperazine
CID 3530514
(3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol
CID 10568359
1-benzhydrylpiperidin-4-amine;cyclobutane
CID 18425735
(2S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol
CID 101196422
1-[(2R)-1-phenylpropan-2-yl]piperidin-4-ol
CID 129494382
1-[(3-chlorophenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3954071
2-chloro-1-[4-[(4-hydroxypiperidin-1-yl)-phenylmethyl]piperazin-1-yl]ethanone
CID 154705178
1-[(1S)-1-phenylethyl]pyrrolidin-3-ol
CID 69382807
(3R)-1-(1-phenylpropyl)pyrrolidin-3-ol
CID 111332576

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[4-[(4-hydroxypiperidin-1-yl)-phenylmethyl]phenyl]oxane-2,3,4,5-tetrol?
The IUPAC name of (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[4-[(4-hydroxypiperidin-1-yl)-phenylmethyl]phenyl]oxane-2,3,4,5-tetrol (CID 69278396) is (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[4-[(4-hydroxypiperidin-1-yl)-phenylmethyl]phenyl]oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[4-[(4-hydroxypiperidin-1-yl)-phenylmethyl]phenyl]oxane-2,3,4,5-tetrol?
The canonical SMILES for (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[4-[(4-hydroxypiperidin-1-yl)-phenylmethyl]phenyl]oxane-2,3,4,5-tetrol is OC[C@H]1O[C@@H](O)[C@@](O)(c2ccc(C(c3ccccc3)N3CCC(O)CC3)cc2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[4-[(4-hydroxypiperidin-1-yl)-phenylmethyl]phenyl]oxane-2,3,4,5-tetrol?
The InChIKey is MQLTWBIZEOONMF-XOTJWQDKSA-N. The full InChI is InChI=1S/C24H31NO7/c26-14-19-21(28)22(29)24(31,23(30)32-19)17-8-6-16(7-9-17)20(15-4-2-1-3-5-15)25-12-10-18(27)11-13-25/h1-9,18-23,26-31H,10-14H2/t19-,20?,21-,22+,23-,24-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[4-[(4-hydroxypiperidin-1-yl)-phenylmethyl]phenyl]oxane-2,3,4,5-tetrol?
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[4-[(4-hydroxypiperidin-1-yl)-phenylmethyl]phenyl]oxane-2,3,4,5-tetrol has a molecular weight of 445.51 g/mol, XLogP of -0.15, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[4-[(4-hydroxypiperidin-1-yl)-phenylmethyl]phenyl]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 69278396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).