ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-4-naphthalen-1-ylbutanoate

C17H20O4 — CID 10334298

IUPACethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-4-naphthalen-1-ylbutanoate
SMILESCCOC(=O)[C@@H](CO)[C@@H](O)Cc1cccc2ccccc12
InChIInChI=1S/C17H20O4/c1-2-21-17(20)15(11-18)16(19)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,15-16,18-19H,2,10-11H2,1H3/t15-,16-/m0/s1
InChIKeyIQGZGUVLVQZOJR-HOTGVXAUSA-N
MW288.34 g/mol
LogP1.91
Rot. Bonds6

About ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-4-naphthalen-1-ylbutanoate

ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-4-naphthalen-1-ylbutanoate (PubChem CID 10334298) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-4-naphthalen-1-ylbutanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-4-naphthalen-1-ylbutanoate
PubChem CID10334298
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Nameethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-4-naphthalen-1-ylbutanoate
SMILESCCOC(=O)[C@@H](CO)[C@@H](O)Cc1cccc2ccccc12
InChIInChI=1S/C17H20O4/c1-2-21-17(20)15(11-18)16(19)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,15-16,18-19H,2,10-11H2,1H3/t15-,16-/m0/s1
InChIKeyIQGZGUVLVQZOJR-HOTGVXAUSA-N
XLogP1.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-ylhexanoate
CID 11723294
(2S)-3-naphthalen-1-yl-2-propoxypropanoic acid
CID 100531857
(2R)-2-(hydroxymethyl)-3-naphthalen-1-ylpropanoic acid
CID 10466391
1-(2,2-diethoxyethyl)naphthalene
CID 146004800
acetyl 2-hydroxy-3-naphthalen-1-ylpropanoate
CID 139612906
methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
CID 18714238
amino 2-methyl-3-naphthalen-1-ylpropanoate
CID 174381788
ethyl 2-benzyl-3-hydroxyhexanoate
CID 134853996
(2S)-2-amino-3-naphthalen-1-ylpropan-1-ol
CID 57252069
ethyl (2S)-2-amino-2-methyl-3-naphthalen-1-ylpropanoate
CID 11173902
ethyl 5-naphthalen-1-yl-4-nitropentanoate
CID 597474
(2S)-2-(ethylcarbamoyloxy)-3-naphthalen-1-ylpropanoic acid
CID 70357471

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-4-naphthalen-1-ylbutanoate?
The IUPAC name of ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-4-naphthalen-1-ylbutanoate (CID 10334298) is ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-4-naphthalen-1-ylbutanoate.
What is the SMILES notation for ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-4-naphthalen-1-ylbutanoate?
The canonical SMILES for ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-4-naphthalen-1-ylbutanoate is CCOC(=O)[C@@H](CO)[C@@H](O)Cc1cccc2ccccc12.
What is the InChIKey of ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-4-naphthalen-1-ylbutanoate?
The InChIKey is IQGZGUVLVQZOJR-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H20O4/c1-2-21-17(20)15(11-18)16(19)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,15-16,18-19H,2,10-11H2,1H3/t15-,16-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-4-naphthalen-1-ylbutanoate?
ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-4-naphthalen-1-ylbutanoate has a molecular weight of 288.34 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-4-naphthalen-1-ylbutanoate is sourced from PubChem (CID 10334298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).