(2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[2-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]phenoxy]oxane-3,4,5-triol

C25H33NO7 — CID 68984343

IUPAC(2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[2-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]phenoxy]oxane-3,4,5-triol
SMILESC[C@@H](O)[C@H]1O[C@@H](Oc2ccccc2Cc2ccc(N3CCC(O)CC3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H33NO7/c1-15(27)24-22(30)21(29)23(31)25(33-24)32-20-5-3-2-4-17(20)14-16-6-8-18(9-7-16)26-12-10-19(28)11-13-26/h2-9,15,19,21-25,27-31H,10-14H2,1H3/t15-,21+,22+,23-,24-,25-/m1/s1
InChIKeyTYFJEOOTYBJDFD-FUERHRBLSA-N
MW459.54 g/mol
LogP0.81
Rot. Bonds6

About (2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[2-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]phenoxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[2-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]phenoxy]oxane-3,4,5-triol (PubChem CID 68984343) has the molecular formula C25H33NO7 and a molecular weight of 459.54 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[2-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]phenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[2-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]phenoxy]oxane-3,4,5-triol
PubChem CID68984343
Molecular FormulaC25H33NO7
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Name(2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[2-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]phenoxy]oxane-3,4,5-triol
SMILESC[C@@H](O)[C@H]1O[C@@H](Oc2ccccc2Cc2ccc(N3CCC(O)CC3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H33NO7/c1-15(27)24-22(30)21(29)23(31)25(33-24)32-20-5-3-2-4-17(20)14-16-6-8-18(9-7-16)26-12-10-19(28)11-13-26/h2-9,15,19,21-25,27-31H,10-14H2,1H3/t15-,21+,22+,23-,24-,25-/m1/s1
InChIKeyTYFJEOOTYBJDFD-FUERHRBLSA-N
XLogP0.81
TPSA122.85 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 50.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[2-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]phenoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[2-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]phenoxy]oxane-3,4,5-triol (CID 68984343) is (2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[2-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]phenoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[2-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]phenoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[2-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]phenoxy]oxane-3,4,5-triol is C[C@@H](O)[C@H]1O[C@@H](Oc2ccccc2Cc2ccc(N3CCC(O)CC3)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[2-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]phenoxy]oxane-3,4,5-triol?
The InChIKey is TYFJEOOTYBJDFD-FUERHRBLSA-N. The full InChI is InChI=1S/C25H33NO7/c1-15(27)24-22(30)21(29)23(31)25(33-24)32-20-5-3-2-4-17(20)14-16-6-8-18(9-7-16)26-12-10-19(28)11-13-26/h2-9,15,19,21-25,27-31H,10-14H2,1H3/t15-,21+,22+,23-,24-,25-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[2-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]phenoxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[2-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]phenoxy]oxane-3,4,5-triol has a molecular weight of 459.54 g/mol, XLogP of 0.81, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-[(1R)-1-hydroxyethyl]-6-[2-[[4-(4-hydroxypiperidin-1-yl)phenyl]methyl]phenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 68984343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).