(2S,4S,6R)-4-benzyl-2-(4-methoxyphenyl)-6-prop-2-enyl-1,3-dioxane

C21H24O3 — CID 102019920

IUPAC(2S,4S,6R)-4-benzyl-2-(4-methoxyphenyl)-6-prop-2-enyl-1,3-dioxane
SMILESC=CC[C@@H]1C[C@H](Cc2ccccc2)O[C@@H](c2ccc(OC)cc2)O1
InChIInChI=1S/C21H24O3/c1-3-7-19-15-20(14-16-8-5-4-6-9-16)24-21(23-19)17-10-12-18(22-2)13-11-17/h3-6,8-13,19-21H,1,7,14-15H2,2H3/t19-,20+,21+/m1/s1
InChIKeyVPZXKUZKRJTQPM-HKBOAZHASA-N
MW324.42 g/mol
LogP4.69
Rot. Bonds6

About (2S,4S,6R)-4-benzyl-2-(4-methoxyphenyl)-6-prop-2-enyl-1,3-dioxane

(2S,4S,6R)-4-benzyl-2-(4-methoxyphenyl)-6-prop-2-enyl-1,3-dioxane (PubChem CID 102019920) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is (2S,4S,6R)-4-benzyl-2-(4-methoxyphenyl)-6-prop-2-enyl-1,3-dioxane.

Molecular Properties

Compound Name(2S,4S,6R)-4-benzyl-2-(4-methoxyphenyl)-6-prop-2-enyl-1,3-dioxane
PubChem CID102019920
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name(2S,4S,6R)-4-benzyl-2-(4-methoxyphenyl)-6-prop-2-enyl-1,3-dioxane
SMILESC=CC[C@@H]1C[C@H](Cc2ccccc2)O[C@@H](c2ccc(OC)cc2)O1
InChIInChI=1S/C21H24O3/c1-3-7-19-15-20(14-16-8-5-4-6-9-16)24-21(23-19)17-10-12-18(22-2)13-11-17/h3-6,8-13,19-21H,1,7,14-15H2,2H3/t19-,20+,21+/m1/s1
InChIKeyVPZXKUZKRJTQPM-HKBOAZHASA-N
XLogP4.69
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,6R)-4-benzyl-6-prop-2-enyl-1,3-dioxan-2-one
CID 122388225
(E)-4-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]but-2-en-1-ol
CID 101410967
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,5R)-2-[(4-methoxyphenyl)methyl]-5-phenyloxolane
CID 11425650
[(2R,3R,5R)-5-benzyl-2-prop-2-enyloxolan-3-yl]oxy-tert-butyl-dimethylsilane
CID 42643409
(4R,6R)-2-(4-methoxyphenyl)-4,6-dimethyl-1,3-dioxane
CID 25233008
2-[4-(2-ethenoxyethoxy)phenyl]-4,6-diethyl-1,3-dioxane
CID 21026948
1-[2-[4-(2-ethenoxyethynoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-ol
CID 21365398
1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 10604284
1-methoxy-4-[[(1S,2R,3R,4S,5S,6R)-2,3,6-tris(phenylmethoxy)-4,5-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 11966709
(2R,6R)-2-(4-methoxyphenyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran
CID 10728184
[(2S,3S)-3-[[(2R,4S,6R)-2-(4-methoxyphenyl)-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]methyl]oxiran-2-yl]methanol
CID 101410968

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6R)-4-benzyl-2-(4-methoxyphenyl)-6-prop-2-enyl-1,3-dioxane?
The IUPAC name of (2S,4S,6R)-4-benzyl-2-(4-methoxyphenyl)-6-prop-2-enyl-1,3-dioxane (CID 102019920) is (2S,4S,6R)-4-benzyl-2-(4-methoxyphenyl)-6-prop-2-enyl-1,3-dioxane.
What is the SMILES notation for (2S,4S,6R)-4-benzyl-2-(4-methoxyphenyl)-6-prop-2-enyl-1,3-dioxane?
The canonical SMILES for (2S,4S,6R)-4-benzyl-2-(4-methoxyphenyl)-6-prop-2-enyl-1,3-dioxane is C=CC[C@@H]1C[C@H](Cc2ccccc2)O[C@@H](c2ccc(OC)cc2)O1.
What is the InChIKey of (2S,4S,6R)-4-benzyl-2-(4-methoxyphenyl)-6-prop-2-enyl-1,3-dioxane?
The InChIKey is VPZXKUZKRJTQPM-HKBOAZHASA-N. The full InChI is InChI=1S/C21H24O3/c1-3-7-19-15-20(14-16-8-5-4-6-9-16)24-21(23-19)17-10-12-18(22-2)13-11-17/h3-6,8-13,19-21H,1,7,14-15H2,2H3/t19-,20+,21+/m1/s1.
What are the key properties of (2S,4S,6R)-4-benzyl-2-(4-methoxyphenyl)-6-prop-2-enyl-1,3-dioxane?
(2S,4S,6R)-4-benzyl-2-(4-methoxyphenyl)-6-prop-2-enyl-1,3-dioxane has a molecular weight of 324.42 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6R)-4-benzyl-2-(4-methoxyphenyl)-6-prop-2-enyl-1,3-dioxane is sourced from PubChem (CID 102019920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).