(3S,4S)-1-[(4-hydroxyoxan-4-yl)methyl]-3-[(4-methylphenoxy)methyl]piperidine-3,4-diol

C19H29NO5 — CID 155993826

IUPAC(3S,4S)-1-[(4-hydroxyoxan-4-yl)methyl]-3-[(4-methylphenoxy)methyl]piperidine-3,4-diol
SMILESCc1ccc(OC[C@@]2(O)CN(CC3(O)CCOCC3)CC[C@@H]2O)cc1
InChIInChI=1S/C19H29NO5/c1-15-2-4-16(5-3-15)25-14-19(23)13-20(9-6-17(19)21)12-18(22)7-10-24-11-8-18/h2-5,17,21-23H,6-14H2,1H3/t17-,19-/m0/s1
InChIKeyCMLLOIPMCOLBDA-HKUYNNGSSA-N
MW351.44 g/mol
LogP0.71
Rot. Bonds5

About (3S,4S)-1-[(4-hydroxyoxan-4-yl)methyl]-3-[(4-methylphenoxy)methyl]piperidine-3,4-diol

(3S,4S)-1-[(4-hydroxyoxan-4-yl)methyl]-3-[(4-methylphenoxy)methyl]piperidine-3,4-diol (PubChem CID 155993826) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is (3S,4S)-1-[(4-hydroxyoxan-4-yl)methyl]-3-[(4-methylphenoxy)methyl]piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1-[(4-hydroxyoxan-4-yl)methyl]-3-[(4-methylphenoxy)methyl]piperidine-3,4-diol
PubChem CID155993826
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name(3S,4S)-1-[(4-hydroxyoxan-4-yl)methyl]-3-[(4-methylphenoxy)methyl]piperidine-3,4-diol
SMILESCc1ccc(OC[C@@]2(O)CN(CC3(O)CCOCC3)CC[C@@H]2O)cc1
InChIInChI=1S/C19H29NO5/c1-15-2-4-16(5-3-15)25-14-19(23)13-20(9-6-17(19)21)12-18(22)7-10-24-11-8-18/h2-5,17,21-23H,6-14H2,1H3/t17-,19-/m0/s1
InChIKeyCMLLOIPMCOLBDA-HKUYNNGSSA-N
XLogP0.71
TPSA82.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-1-[(4-hydroxyoxan-4-yl)methyl]-3-[(4-methylphenoxy)methyl]piperidine-3,4-diol with MolForge

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Related Compounds

2-[3-hydroxy-3-[(4-methylphenoxy)methyl]pyrrolidin-1-yl]-1-morpholin-4-ylethanone
CID 132764303
4-(2-hydroxyethyl)-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132775657
4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132767145
1-methyl-3-[(4-methylphenoxy)methyl]pyrrolidin-3-ol
CID 171758962
4-[(4-ethylphenoxy)methyl]oxan-4-ol
CID 126703265
4-[(4-aminophenoxy)methyl]oxan-4-ol
CID 123445715
3-[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]propanamide
CID 132948175
4-[[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]oxan-4-ol
CID 124999428
2-(4-methylphenoxy)-1-morpholin-4-ylethanone
CID 674914
6-[(4-fluoro-3-methylphenoxy)methyl]-4-[[1-(4-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-1,4-oxazepan-6-ol
CID 132767605
methane;4-[2-(4-methylphenoxy)ethyl]morpholine
CID 162149342
4-[[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]oxan-4-ol
CID 110114983

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(4-hydroxyoxan-4-yl)methyl]-3-[(4-methylphenoxy)methyl]piperidine-3,4-diol?
The IUPAC name of (3S,4S)-1-[(4-hydroxyoxan-4-yl)methyl]-3-[(4-methylphenoxy)methyl]piperidine-3,4-diol (CID 155993826) is (3S,4S)-1-[(4-hydroxyoxan-4-yl)methyl]-3-[(4-methylphenoxy)methyl]piperidine-3,4-diol.
What is the SMILES notation for (3S,4S)-1-[(4-hydroxyoxan-4-yl)methyl]-3-[(4-methylphenoxy)methyl]piperidine-3,4-diol?
The canonical SMILES for (3S,4S)-1-[(4-hydroxyoxan-4-yl)methyl]-3-[(4-methylphenoxy)methyl]piperidine-3,4-diol is Cc1ccc(OC[C@@]2(O)CN(CC3(O)CCOCC3)CC[C@@H]2O)cc1.
What is the InChIKey of (3S,4S)-1-[(4-hydroxyoxan-4-yl)methyl]-3-[(4-methylphenoxy)methyl]piperidine-3,4-diol?
The InChIKey is CMLLOIPMCOLBDA-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H29NO5/c1-15-2-4-16(5-3-15)25-14-19(23)13-20(9-6-17(19)21)12-18(22)7-10-24-11-8-18/h2-5,17,21-23H,6-14H2,1H3/t17-,19-/m0/s1.
What are the key properties of (3S,4S)-1-[(4-hydroxyoxan-4-yl)methyl]-3-[(4-methylphenoxy)methyl]piperidine-3,4-diol?
(3S,4S)-1-[(4-hydroxyoxan-4-yl)methyl]-3-[(4-methylphenoxy)methyl]piperidine-3,4-diol has a molecular weight of 351.44 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(4-hydroxyoxan-4-yl)methyl]-3-[(4-methylphenoxy)methyl]piperidine-3,4-diol is sourced from PubChem (CID 155993826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).