(E,2R,3S)-5-(1,3-dithian-2-yl)-2-phenylmethoxypent-4-ene-1,3-diol

C16H22O3S2 — CID 10782406

IUPAC(E,2R,3S)-5-(1,3-dithian-2-yl)-2-phenylmethoxypent-4-ene-1,3-diol
SMILESOC[C@@H](OCc1ccccc1)[C@@H](O)/C=C/C1SCCCS1
InChIInChI=1S/C16H22O3S2/c17-11-15(19-12-13-5-2-1-3-6-13)14(18)7-8-16-20-9-4-10-21-16/h1-3,5-8,14-18H,4,9-12H2/b8-7+/t14-,15+/m0/s1
InChIKeyYLQVYMNGLUDYCA-MHKRFPNSSA-N
MW326.48 g/mol
LogP2.68
Rot. Bonds7

About (E,2R,3S)-5-(1,3-dithian-2-yl)-2-phenylmethoxypent-4-ene-1,3-diol

(E,2R,3S)-5-(1,3-dithian-2-yl)-2-phenylmethoxypent-4-ene-1,3-diol (PubChem CID 10782406) has the molecular formula C16H22O3S2 and a molecular weight of 326.48 g/mol. Its IUPAC name is (E,2R,3S)-5-(1,3-dithian-2-yl)-2-phenylmethoxypent-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,2R,3S)-5-(1,3-dithian-2-yl)-2-phenylmethoxypent-4-ene-1,3-diol
PubChem CID10782406
Molecular FormulaC16H22O3S2
Molecular Weight326.48 g/mol
Exact Mass326.10
IUPAC Name(E,2R,3S)-5-(1,3-dithian-2-yl)-2-phenylmethoxypent-4-ene-1,3-diol
SMILESOC[C@@H](OCc1ccccc1)[C@@H](O)/C=C/C1SCCCS1
InChIInChI=1S/C16H22O3S2/c17-11-15(19-12-13-5-2-1-3-6-13)14(18)7-8-16-20-9-4-10-21-16/h1-3,5-8,14-18H,4,9-12H2/b8-7+/t14-,15+/m0/s1
InChIKeyYLQVYMNGLUDYCA-MHKRFPNSSA-N
XLogP2.68
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E,3S,4R)-1-(1,3-dithian-2-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-4-phenylmethoxypent-1-en-3-ol
CID 10579446
(2S,3S)-3-phenylmethoxybutane-1,2,4-triol
CID 10921802
(E,2R,3R)-2-phenylmethoxyoctadec-4-ene-1,3-diol
CID 11047429
(2R,3R)-2-phenylmethoxybutane-1,3-diol
CID 130609358
(2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)hexane-1,5-diol
CID 11048386
(2S,3S)-2,4-bis(phenylmethoxy)butane-1,3-diol
CID 14303090
3-methyl-2-phenylmethoxypentan-1-ol
CID 123785184
(2S,3S,4R,5R)-1-(1,3-dithian-2-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexane-1,5-diol
CID 18637750
(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol
CID 10893804
(E,4R)-4-phenylmethoxypent-2-en-1-ol
CID 121008180
(2R,3R,4S,5R)-6-hydroxy-2,3,4,5-tetrakis(phenylmethoxy)hexanal
CID 54316923
(2S)-2-phenylmethoxyhenicosane-1,3-diol
CID 70526440

Frequently Asked Questions

What is the IUPAC name of (E,2R,3S)-5-(1,3-dithian-2-yl)-2-phenylmethoxypent-4-ene-1,3-diol?
The IUPAC name of (E,2R,3S)-5-(1,3-dithian-2-yl)-2-phenylmethoxypent-4-ene-1,3-diol (CID 10782406) is (E,2R,3S)-5-(1,3-dithian-2-yl)-2-phenylmethoxypent-4-ene-1,3-diol.
What is the SMILES notation for (E,2R,3S)-5-(1,3-dithian-2-yl)-2-phenylmethoxypent-4-ene-1,3-diol?
The canonical SMILES for (E,2R,3S)-5-(1,3-dithian-2-yl)-2-phenylmethoxypent-4-ene-1,3-diol is OC[C@@H](OCc1ccccc1)[C@@H](O)/C=C/C1SCCCS1.
What is the InChIKey of (E,2R,3S)-5-(1,3-dithian-2-yl)-2-phenylmethoxypent-4-ene-1,3-diol?
The InChIKey is YLQVYMNGLUDYCA-MHKRFPNSSA-N. The full InChI is InChI=1S/C16H22O3S2/c17-11-15(19-12-13-5-2-1-3-6-13)14(18)7-8-16-20-9-4-10-21-16/h1-3,5-8,14-18H,4,9-12H2/b8-7+/t14-,15+/m0/s1.
What are the key properties of (E,2R,3S)-5-(1,3-dithian-2-yl)-2-phenylmethoxypent-4-ene-1,3-diol?
(E,2R,3S)-5-(1,3-dithian-2-yl)-2-phenylmethoxypent-4-ene-1,3-diol has a molecular weight of 326.48 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S)-5-(1,3-dithian-2-yl)-2-phenylmethoxypent-4-ene-1,3-diol is sourced from PubChem (CID 10782406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).