[(2R,3R,4S,5R)-4,5-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-3-phenylmethoxypiperidin-2-yl]methyl acetate

C27H31NO5 — CID 50906620

IUPAC[(2R,3R,4S,5R)-4,5-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-3-phenylmethoxypiperidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@@H](OCc2ccccc2)C(O)[C@H](O)CN1[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C27H31NO5/c1-18(22-14-8-12-21-11-6-7-13-23(21)22)28-15-25(30)26(31)27(24(28)17-32-19(2)29)33-16-20-9-4-3-5-10-20/h3-14,18,24-27,30-31H,15-17H2,1-2H3/t18-,24-,25-,26?,27-/m1/s1
InChIKeyNTSZXCBOUXZAJY-REIBCYDMSA-N
MW449.55 g/mol
LogP3.46
Rot. Bonds7

About [(2R,3R,4S,5R)-4,5-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-3-phenylmethoxypiperidin-2-yl]methyl acetate

[(2R,3R,4S,5R)-4,5-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-3-phenylmethoxypiperidin-2-yl]methyl acetate (PubChem CID 50906620) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4,5-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-3-phenylmethoxypiperidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-4,5-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-3-phenylmethoxypiperidin-2-yl]methyl acetate
PubChem CID50906620
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name[(2R,3R,4S,5R)-4,5-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-3-phenylmethoxypiperidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@@H](OCc2ccccc2)C(O)[C@H](O)CN1[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C27H31NO5/c1-18(22-14-8-12-21-11-6-7-13-23(21)22)28-15-25(30)26(31)27(24(28)17-32-19(2)29)33-16-20-9-4-3-5-10-20/h3-14,18,24-27,30-31H,15-17H2,1-2H3/t18-,24-,25-,26?,27-/m1/s1
InChIKeyNTSZXCBOUXZAJY-REIBCYDMSA-N
XLogP3.46
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R,3R,4S,5R)-4,5-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-3-phenylmethoxypiperidin-2-yl]methyl acetate with MolForge

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol
CID 118719888
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(pyren-1-ylmethoxy)pentyl]piperidine-3,4,5-triol
CID 118719901
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(pyren-1-ylmethoxy)pentyl]piperidine-3,4,5-triol
CID 118719889
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol
CID 118719900
(1-Benzyl-3,4,5-tris(benzyloxy)-2-piperidinyl)methanol
CID 364050
[(2R,3S,4R,5R,6R)-1-benzyl-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methyl acetate
CID 140255140
3-[(2R,3R,4R,5S)-1-benzyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol
CID 14642646
(2R,4S)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-[(1S)-1-phenylethyl]piperidin-4-ol
CID 44185088
(1S,5S,6R,7S)-3-[(1R)-1-naphthalen-1-ylethyl]-6-phenylmethoxy-8-oxa-3-azabicyclo[5.1.0]octan-5-ol
CID 50906405
N-(N-Benzoxy-N-naphthalen-1-yl-methyl)-beta-D-glucopyranosylamine
CID 53308575
(3S,4S,5R,6R)-1-benzyl-6-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol
CID 71681267
(5R)-1-benzyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-3-ol
CID 134844643

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4,5-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-3-phenylmethoxypiperidin-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-4,5-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-3-phenylmethoxypiperidin-2-yl]methyl acetate (CID 50906620) is [(2R,3R,4S,5R)-4,5-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-3-phenylmethoxypiperidin-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-4,5-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-3-phenylmethoxypiperidin-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-4,5-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-3-phenylmethoxypiperidin-2-yl]methyl acetate is CC(=O)OC[C@@H]1[C@@H](OCc2ccccc2)C(O)[C@H](O)CN1[C@H](C)c1cccc2ccccc12.
What is the InChIKey of [(2R,3R,4S,5R)-4,5-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-3-phenylmethoxypiperidin-2-yl]methyl acetate?
The InChIKey is NTSZXCBOUXZAJY-REIBCYDMSA-N. The full InChI is InChI=1S/C27H31NO5/c1-18(22-14-8-12-21-11-6-7-13-23(21)22)28-15-25(30)26(31)27(24(28)17-32-19(2)29)33-16-20-9-4-3-5-10-20/h3-14,18,24-27,30-31H,15-17H2,1-2H3/t18-,24-,25-,26?,27-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-4,5-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-3-phenylmethoxypiperidin-2-yl]methyl acetate?
[(2R,3R,4S,5R)-4,5-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-3-phenylmethoxypiperidin-2-yl]methyl acetate has a molecular weight of 449.55 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-4,5-dihydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-3-phenylmethoxypiperidin-2-yl]methyl acetate is sourced from PubChem (CID 50906620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).