(4R,5R)-2,2,5-trimethyl-4-[(E)-6-phenylmethoxyhex-3-enyl]-1,3-dioxane

C20H30O3 — CID 21160243

IUPAC(4R,5R)-2,2,5-trimethyl-4-[(E)-6-phenylmethoxyhex-3-enyl]-1,3-dioxane
SMILESC[C@@H]1COC(C)(C)O[C@@H]1CC/C=C/CCOCc1ccccc1
InChIInChI=1S/C20H30O3/c1-17-15-22-20(2,3)23-19(17)13-9-4-5-10-14-21-16-18-11-7-6-8-12-18/h4-8,11-12,17,19H,9-10,13-16H2,1-3H3/b5-4+/t17-,19-/m1/s1
InChIKeyAACBUJCCYDUUSS-MSIWKICXSA-N
MW318.46 g/mol
LogP4.72
Rot. Bonds8

About (4R,5R)-2,2,5-trimethyl-4-[(E)-6-phenylmethoxyhex-3-enyl]-1,3-dioxane

(4R,5R)-2,2,5-trimethyl-4-[(E)-6-phenylmethoxyhex-3-enyl]-1,3-dioxane (PubChem CID 21160243) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (4R,5R)-2,2,5-trimethyl-4-[(E)-6-phenylmethoxyhex-3-enyl]-1,3-dioxane.

Molecular Properties

Compound Name(4R,5R)-2,2,5-trimethyl-4-[(E)-6-phenylmethoxyhex-3-enyl]-1,3-dioxane
PubChem CID21160243
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(4R,5R)-2,2,5-trimethyl-4-[(E)-6-phenylmethoxyhex-3-enyl]-1,3-dioxane
SMILESC[C@@H]1COC(C)(C)O[C@@H]1CC/C=C/CCOCc1ccccc1
InChIInChI=1S/C20H30O3/c1-17-15-22-20(2,3)23-19(17)13-9-4-5-10-14-21-16-18-11-7-6-8-12-18/h4-8,11-12,17,19H,9-10,13-16H2,1-3H3/b5-4+/t17-,19-/m1/s1
InChIKeyAACBUJCCYDUUSS-MSIWKICXSA-N
XLogP4.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxane
CID 85248081
(4R,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-amine
CID 101363358
(4R)-2,2-dimethyl-4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-dioxolane
CID 71534406
(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-2-ol
CID 10869218
[(Z)-pent-3-enoxy]methylbenzene
CID 13428364
[(E)-5-phenylmethoxypent-2-enoxy]methylbenzene
CID 10333986
(4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane
CID 56594681
(4S)-4-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane
CID 140879278
[(2R,3S,6S,8R,9S)-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
CID 11371480
2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
CID 71481945
2-[[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]benzaldehyde
CID 18944247
(2S,3S,4S,8S,9S,10S)-4,10-dimethyl-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-3,9-diol
CID 11799077

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2,2,5-trimethyl-4-[(E)-6-phenylmethoxyhex-3-enyl]-1,3-dioxane?
The IUPAC name of (4R,5R)-2,2,5-trimethyl-4-[(E)-6-phenylmethoxyhex-3-enyl]-1,3-dioxane (CID 21160243) is (4R,5R)-2,2,5-trimethyl-4-[(E)-6-phenylmethoxyhex-3-enyl]-1,3-dioxane.
What is the SMILES notation for (4R,5R)-2,2,5-trimethyl-4-[(E)-6-phenylmethoxyhex-3-enyl]-1,3-dioxane?
The canonical SMILES for (4R,5R)-2,2,5-trimethyl-4-[(E)-6-phenylmethoxyhex-3-enyl]-1,3-dioxane is C[C@@H]1COC(C)(C)O[C@@H]1CC/C=C/CCOCc1ccccc1.
What is the InChIKey of (4R,5R)-2,2,5-trimethyl-4-[(E)-6-phenylmethoxyhex-3-enyl]-1,3-dioxane?
The InChIKey is AACBUJCCYDUUSS-MSIWKICXSA-N. The full InChI is InChI=1S/C20H30O3/c1-17-15-22-20(2,3)23-19(17)13-9-4-5-10-14-21-16-18-11-7-6-8-12-18/h4-8,11-12,17,19H,9-10,13-16H2,1-3H3/b5-4+/t17-,19-/m1/s1.
What are the key properties of (4R,5R)-2,2,5-trimethyl-4-[(E)-6-phenylmethoxyhex-3-enyl]-1,3-dioxane?
(4R,5R)-2,2,5-trimethyl-4-[(E)-6-phenylmethoxyhex-3-enyl]-1,3-dioxane has a molecular weight of 318.46 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2,2,5-trimethyl-4-[(E)-6-phenylmethoxyhex-3-enyl]-1,3-dioxane is sourced from PubChem (CID 21160243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).