ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-ylhexanoate

C19H24O4 — CID 11723294

IUPACethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-ylhexanoate
SMILESCCOC(=O)[C@@H](CO)[C@@H](O)CCCc1cccc2ccccc12
InChIInChI=1S/C19H24O4/c1-2-23-19(22)17(13-20)18(21)12-6-10-15-9-5-8-14-7-3-4-11-16(14)15/h3-5,7-9,11,17-18,20-21H,2,6,10,12-13H2,1H3/t17-,18-/m0/s1
InChIKeyRCIMMRYUJUZPOV-ROUUACIJSA-N
MW316.40 g/mol
LogP2.69
Rot. Bonds8

About ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-ylhexanoate

ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-ylhexanoate (PubChem CID 11723294) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-ylhexanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-ylhexanoate
PubChem CID11723294
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Nameethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-ylhexanoate
SMILESCCOC(=O)[C@@H](CO)[C@@H](O)CCCc1cccc2ccccc12
InChIInChI=1S/C19H24O4/c1-2-23-19(22)17(13-20)18(21)12-6-10-15-9-5-8-14-7-3-4-11-16(14)15/h3-5,7-9,11,17-18,20-21H,2,6,10,12-13H2,1H3/t17-,18-/m0/s1
InChIKeyRCIMMRYUJUZPOV-ROUUACIJSA-N
XLogP2.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-4-naphthalen-1-ylbutanoate
CID 10334298
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CID 10257188
(2S)-4-naphthalen-1-ylbutan-2-amine
CID 93315345
2-amino-3-hydroxy-N-(2-naphthalen-1-ylethyl)propanamide
CID 115180118
1-butylnaphthalene;ethane
CID 142087052
methyl 4-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]naphthalene-1-carboxylate
CID 10320054
1-tetradecylnaphthalene
CID 14402128
azane;1-butylnaphthalene;methane
CID 174691035
1-pentylnaphthalene;sulfuric acid
CID 172842201
3-naphthalen-1-ylpropyl carbamate
CID 175301350
3-naphthalen-1-ylpropan-1-ol
CID 14711518
methanamine;1-propylnaphthalene
CID 174438724

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-ylhexanoate?
The IUPAC name of ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-ylhexanoate (CID 11723294) is ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-ylhexanoate.
What is the SMILES notation for ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-ylhexanoate?
The canonical SMILES for ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-ylhexanoate is CCOC(=O)[C@@H](CO)[C@@H](O)CCCc1cccc2ccccc12.
What is the InChIKey of ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-ylhexanoate?
The InChIKey is RCIMMRYUJUZPOV-ROUUACIJSA-N. The full InChI is InChI=1S/C19H24O4/c1-2-23-19(22)17(13-20)18(21)12-6-10-15-9-5-8-14-7-3-4-11-16(14)15/h3-5,7-9,11,17-18,20-21H,2,6,10,12-13H2,1H3/t17-,18-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-ylhexanoate?
ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-ylhexanoate has a molecular weight of 316.40 g/mol, XLogP of 2.69, 8 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)-6-naphthalen-1-ylhexanoate is sourced from PubChem (CID 11723294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).