(3S,5R)-1-[2-[4-(oxan-4-yloxy)phenyl]ethyl]piperidine-3,4,5-triol

C18H27NO5 — CID 166834263

IUPAC(3S,5R)-1-[2-[4-(oxan-4-yloxy)phenyl]ethyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(CCc2ccc(OC3CCOCC3)cc2)C[C@@H]1O
InChIInChI=1S/C18H27NO5/c20-16-11-19(12-17(21)18(16)22)8-5-13-1-3-14(4-2-13)24-15-6-9-23-10-7-15/h1-4,15-18,20-22H,5-12H2/t16-,17+,18?
InChIKeyMNSDOIPEJWOUDV-JWTNVVGKSA-N
MW337.42 g/mol
LogP0.19
Rot. Bonds5

About (3S,5R)-1-[2-[4-(oxan-4-yloxy)phenyl]ethyl]piperidine-3,4,5-triol

(3S,5R)-1-[2-[4-(oxan-4-yloxy)phenyl]ethyl]piperidine-3,4,5-triol (PubChem CID 166834263) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is (3S,5R)-1-[2-[4-(oxan-4-yloxy)phenyl]ethyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(3S,5R)-1-[2-[4-(oxan-4-yloxy)phenyl]ethyl]piperidine-3,4,5-triol
PubChem CID166834263
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name(3S,5R)-1-[2-[4-(oxan-4-yloxy)phenyl]ethyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(CCc2ccc(OC3CCOCC3)cc2)C[C@@H]1O
InChIInChI=1S/C18H27NO5/c20-16-11-19(12-17(21)18(16)22)8-5-13-1-3-14(4-2-13)24-15-6-9-23-10-7-15/h1-4,15-18,20-22H,5-12H2/t16-,17+,18?
InChIKeyMNSDOIPEJWOUDV-JWTNVVGKSA-N
XLogP0.19
TPSA82.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[2-[4-(oxan-4-yloxy)phenyl]ethyl]piperidine-3,4,5-triol?
The IUPAC name of (3S,5R)-1-[2-[4-(oxan-4-yloxy)phenyl]ethyl]piperidine-3,4,5-triol (CID 166834263) is (3S,5R)-1-[2-[4-(oxan-4-yloxy)phenyl]ethyl]piperidine-3,4,5-triol.
What is the SMILES notation for (3S,5R)-1-[2-[4-(oxan-4-yloxy)phenyl]ethyl]piperidine-3,4,5-triol?
The canonical SMILES for (3S,5R)-1-[2-[4-(oxan-4-yloxy)phenyl]ethyl]piperidine-3,4,5-triol is OC1[C@H](O)CN(CCc2ccc(OC3CCOCC3)cc2)C[C@@H]1O.
What is the InChIKey of (3S,5R)-1-[2-[4-(oxan-4-yloxy)phenyl]ethyl]piperidine-3,4,5-triol?
The InChIKey is MNSDOIPEJWOUDV-JWTNVVGKSA-N. The full InChI is InChI=1S/C18H27NO5/c20-16-11-19(12-17(21)18(16)22)8-5-13-1-3-14(4-2-13)24-15-6-9-23-10-7-15/h1-4,15-18,20-22H,5-12H2/t16-,17+,18?.
What are the key properties of (3S,5R)-1-[2-[4-(oxan-4-yloxy)phenyl]ethyl]piperidine-3,4,5-triol?
(3S,5R)-1-[2-[4-(oxan-4-yloxy)phenyl]ethyl]piperidine-3,4,5-triol has a molecular weight of 337.42 g/mol, XLogP of 0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[2-[4-(oxan-4-yloxy)phenyl]ethyl]piperidine-3,4,5-triol is sourced from PubChem (CID 166834263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).