(2R)-2-[[(2R,4S,5R)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxan-5-yl]oxy]pent-4-en-1-ol

C19H26O5 — CID 101354260

IUPAC(2R)-2-[[(2R,4S,5R)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxan-5-yl]oxy]pent-4-en-1-ol
SMILESC=CC[C@H](CO)O[C@@H]1CO[C@@H](c2ccc(OC)cc2)O[C@H]1CC=C
InChIInChI=1S/C19H26O5/c1-4-6-16(12-20)23-18-13-22-19(24-17(18)7-5-2)14-8-10-15(21-3)11-9-14/h4-5,8-11,16-20H,1-2,6-7,12-13H2,3H3/t16-,17+,18-,19-/m1/s1
InChIKeyYGVKITXYHCACNT-FCGDIQPGSA-N
MW334.41 g/mol
LogP3.01
Rot. Bonds9

About (2R)-2-[[(2R,4S,5R)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxan-5-yl]oxy]pent-4-en-1-ol

(2R)-2-[[(2R,4S,5R)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxan-5-yl]oxy]pent-4-en-1-ol (PubChem CID 101354260) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is (2R)-2-[[(2R,4S,5R)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxan-5-yl]oxy]pent-4-en-1-ol.

Molecular Properties

Compound Name(2R)-2-[[(2R,4S,5R)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxan-5-yl]oxy]pent-4-en-1-ol
PubChem CID101354260
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name(2R)-2-[[(2R,4S,5R)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxan-5-yl]oxy]pent-4-en-1-ol
SMILESC=CC[C@H](CO)O[C@@H]1CO[C@@H](c2ccc(OC)cc2)O[C@H]1CC=C
InChIInChI=1S/C19H26O5/c1-4-6-16(12-20)23-18-13-22-19(24-17(18)7-5-2)14-8-10-15(21-3)11-9-14/h4-5,8-11,16-20H,1-2,6-7,12-13H2,3H3/t16-,17+,18-,19-/m1/s1
InChIKeyYGVKITXYHCACNT-FCGDIQPGSA-N
XLogP3.01
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-2-(4-methoxyphenyl)-5-methyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane
CID 89375604
[(2R,4R,5R)-2-(4-methoxyphenyl)-5-propoxy-1,3-dioxan-4-yl]methanol
CID 71146249
(2S)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propan-1-ol
CID 11054609
(2S)-2-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propan-1-ol
CID 129384933
(4aR,6S,8aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 167262418
(2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 86310159
(2S)-2-[(E)-2-[(4R,5S)-5-[(2R)-2-(methoxymethoxy)pent-4-enyl]-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]ethenyl]-4-methyl-3,6-dihydro-2H-pyran
CID 102524166
tert-butyl 2-[[(2R,4S,5R)-4-ethenyl-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]oxy]acetate
CID 11428059
carbon dioxide;(4S)-4-ethyl-2-(4-methoxyphenyl)-1,3-dioxolane;2-[(4S)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]acetaldehyde;(4S)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxolane
CID 161049218
(2R)-2-[(4-methoxyphenyl)methoxy]pent-4-en-1-ol
CID 11673005
[(2R)-2-[(4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pent-4-enyl] methanesulfonate
CID 11257223
[(4S,5S)-4-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]oxy-tert-butyl-dimethylsilane
CID 11685963

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R,4S,5R)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxan-5-yl]oxy]pent-4-en-1-ol?
The IUPAC name of (2R)-2-[[(2R,4S,5R)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxan-5-yl]oxy]pent-4-en-1-ol (CID 101354260) is (2R)-2-[[(2R,4S,5R)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxan-5-yl]oxy]pent-4-en-1-ol.
What is the SMILES notation for (2R)-2-[[(2R,4S,5R)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxan-5-yl]oxy]pent-4-en-1-ol?
The canonical SMILES for (2R)-2-[[(2R,4S,5R)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxan-5-yl]oxy]pent-4-en-1-ol is C=CC[C@H](CO)O[C@@H]1CO[C@@H](c2ccc(OC)cc2)O[C@H]1CC=C.
What is the InChIKey of (2R)-2-[[(2R,4S,5R)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxan-5-yl]oxy]pent-4-en-1-ol?
The InChIKey is YGVKITXYHCACNT-FCGDIQPGSA-N. The full InChI is InChI=1S/C19H26O5/c1-4-6-16(12-20)23-18-13-22-19(24-17(18)7-5-2)14-8-10-15(21-3)11-9-14/h4-5,8-11,16-20H,1-2,6-7,12-13H2,3H3/t16-,17+,18-,19-/m1/s1.
What are the key properties of (2R)-2-[[(2R,4S,5R)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxan-5-yl]oxy]pent-4-en-1-ol?
(2R)-2-[[(2R,4S,5R)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxan-5-yl]oxy]pent-4-en-1-ol has a molecular weight of 334.41 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R,4S,5R)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxan-5-yl]oxy]pent-4-en-1-ol is sourced from PubChem (CID 101354260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).