(2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol

C13H18O3 — CID 46855133

IUPAC(2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol
SMILESC=C[C@@H](OCc1ccccc1)[C@H](O)[C@H](C)O
InChIInChI=1S/C13H18O3/c1-3-12(13(15)10(2)14)16-9-11-7-5-4-6-8-11/h3-8,10,12-15H,1,9H2,2H3/t10-,12+,13+/m0/s1
InChIKeyNZWPQGBNNSAVNG-CYZMBNFOSA-N
MW222.28 g/mol
LogP1.50
Rot. Bonds6

About (2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol

(2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol (PubChem CID 46855133) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol.

Molecular Properties

Compound Name(2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol
PubChem CID46855133
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol
SMILESC=C[C@@H](OCc1ccccc1)[C@H](O)[C@H](C)O
InChIInChI=1S/C13H18O3/c1-3-12(13(15)10(2)14)16-9-11-7-5-4-6-8-11/h3-8,10,12-15H,1,9H2,2H3/t10-,12+,13+/m0/s1
InChIKeyNZWPQGBNNSAVNG-CYZMBNFOSA-N
XLogP1.50
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-phenylmethoxypent-4-en-2-ol
CID 73332888
4-methylpent-1-en-3-yloxymethylbenzene
CID 14644024
[(3R,4R)-4-phenylmethoxyhexa-1,5-dien-3-yl]oxymethylbenzene
CID 10756228
(2S,3R,4S)-4-benzyl-2-phenylmethoxyhex-5-en-3-ol
CID 121344680
(2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal
CID 18610492
(2R,3R)-2,3-bis(phenylmethoxy)pent-4-enal
CID 56926974
(E,4R,5S)-5-hydroxy-4-phenylmethoxyhex-2-enoic acid
CID 11139101
2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)hept-6-ene-1,4-diol
CID 72976602
penta-1,4-dien-3-yloxymethylbenzene
CID 102250646
[(2S,4R)-4-ethenylheptan-2-yl]oxymethylbenzene
CID 145114900
1-bromo-1-phenylmethoxypropan-2-ol
CID 67553340
ethyl (2S,3R,4S,5S)-2-ethenyl-3-hydroxy-4,5-bis(phenylmethoxy)hept-6-enoate
CID 11560592

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol?
The IUPAC name of (2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol (CID 46855133) is (2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol.
What is the SMILES notation for (2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol?
The canonical SMILES for (2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol is C=C[C@@H](OCc1ccccc1)[C@H](O)[C@H](C)O.
What is the InChIKey of (2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol?
The InChIKey is NZWPQGBNNSAVNG-CYZMBNFOSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-12(13(15)10(2)14)16-9-11-7-5-4-6-8-11/h3-8,10,12-15H,1,9H2,2H3/t10-,12+,13+/m0/s1.
What are the key properties of (2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol?
(2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol has a molecular weight of 222.28 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol is sourced from PubChem (CID 46855133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).