[4-[(E)-2-[3,5-bis[[(2S,4R)-2,4-dimethyl-1,3-dioxane-2-carbonyl]oxy]phenyl]ethenyl]phenyl] (2S,4R)-2,4-dimethyl-1,3-dioxane-2-carboxylate

C35H42O12 — CID 151290014

IUPAC[4-[(E)-2-[3,5-bis[[(2S,4R)-2,4-dimethyl-1,3-dioxane-2-carbonyl]oxy]phenyl]ethenyl]phenyl] (2S,4R)-2,4-dimethyl-1,3-dioxane-2-carboxylate
SMILESC[C@@H]1CCO[C@](C)(C(=O)Oc2ccc(/C=C/c3cc(OC(=O)[C@@]4(C)OCC[C@@H](C)O4)cc(OC(=O)[C@@]4(C)OCC[C@@H](C)O4)c3)cc2)O1
InChIInChI=1S/C35H42O12/c1-22-13-16-39-33(4,45-22)30(36)42-27-11-9-25(10-12-27)7-8-26-19-28(43-31(37)34(5)40-17-14-23(2)46-34)21-29(20-26)44-32(38)35(6)41-18-15-24(3)47-35/h7-12,19-24H,13-18H2,1-6H3/b8-7+/t22-,23-,24-,33+,34+,35+/m1/s1
InChIKeyOAFRHJUJIWTYED-PXRKHKQPSA-N
MW654.71 g/mol
LogP5.20
Rot. Bonds8

About [4-[(E)-2-[3,5-bis[[(2S,4R)-2,4-dimethyl-1,3-dioxane-2-carbonyl]oxy]phenyl]ethenyl]phenyl] (2S,4R)-2,4-dimethyl-1,3-dioxane-2-carboxylate

[4-[(E)-2-[3,5-bis[[(2S,4R)-2,4-dimethyl-1,3-dioxane-2-carbonyl]oxy]phenyl]ethenyl]phenyl] (2S,4R)-2,4-dimethyl-1,3-dioxane-2-carboxylate (PubChem CID 151290014) has the molecular formula C35H42O12 and a molecular weight of 654.71 g/mol. Its IUPAC name is [4-[(E)-2-[3,5-bis[[(2S,4R)-2,4-dimethyl-1,3-dioxane-2-carbonyl]oxy]phenyl]ethenyl]phenyl] (2S,4R)-2,4-dimethyl-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-[3,5-bis[[(2S,4R)-2,4-dimethyl-1,3-dioxane-2-carbonyl]oxy]phenyl]ethenyl]phenyl] (2S,4R)-2,4-dimethyl-1,3-dioxane-2-carboxylate
PubChem CID151290014
Molecular FormulaC35H42O12
Molecular Weight654.71 g/mol
Exact Mass654.27
IUPAC Name[4-[(E)-2-[3,5-bis[[(2S,4R)-2,4-dimethyl-1,3-dioxane-2-carbonyl]oxy]phenyl]ethenyl]phenyl] (2S,4R)-2,4-dimethyl-1,3-dioxane-2-carboxylate
SMILESC[C@@H]1CCO[C@](C)(C(=O)Oc2ccc(/C=C/c3cc(OC(=O)[C@@]4(C)OCC[C@@H](C)O4)cc(OC(=O)[C@@]4(C)OCC[C@@H](C)O4)c3)cc2)O1
InChIInChI=1S/C35H42O12/c1-22-13-16-39-33(4,45-22)30(36)42-27-11-9-25(10-12-27)7-8-26-19-28(43-31(37)34(5)40-17-14-23(2)46-34)21-29(20-26)44-32(38)35(6)41-18-15-24(3)47-35/h7-12,19-24H,13-18H2,1-6H3/b8-7+/t22-,23-,24-,33+,34+,35+/m1/s1
InChIKeyOAFRHJUJIWTYED-PXRKHKQPSA-N
XLogP5.20
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.71
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[3,5-bis[[(2S,4R)-2,4-dimethyl-1,3-dioxane-2-carbonyl]oxy]phenyl]ethenyl]phenyl] (2S,4R)-2,4-dimethyl-1,3-dioxane-2-carboxylate?
The IUPAC name of [4-[(E)-2-[3,5-bis[[(2S,4R)-2,4-dimethyl-1,3-dioxane-2-carbonyl]oxy]phenyl]ethenyl]phenyl] (2S,4R)-2,4-dimethyl-1,3-dioxane-2-carboxylate (CID 151290014) is [4-[(E)-2-[3,5-bis[[(2S,4R)-2,4-dimethyl-1,3-dioxane-2-carbonyl]oxy]phenyl]ethenyl]phenyl] (2S,4R)-2,4-dimethyl-1,3-dioxane-2-carboxylate.
What is the SMILES notation for [4-[(E)-2-[3,5-bis[[(2S,4R)-2,4-dimethyl-1,3-dioxane-2-carbonyl]oxy]phenyl]ethenyl]phenyl] (2S,4R)-2,4-dimethyl-1,3-dioxane-2-carboxylate?
The canonical SMILES for [4-[(E)-2-[3,5-bis[[(2S,4R)-2,4-dimethyl-1,3-dioxane-2-carbonyl]oxy]phenyl]ethenyl]phenyl] (2S,4R)-2,4-dimethyl-1,3-dioxane-2-carboxylate is C[C@@H]1CCO[C@](C)(C(=O)Oc2ccc(/C=C/c3cc(OC(=O)[C@@]4(C)OCC[C@@H](C)O4)cc(OC(=O)[C@@]4(C)OCC[C@@H](C)O4)c3)cc2)O1.
What is the InChIKey of [4-[(E)-2-[3,5-bis[[(2S,4R)-2,4-dimethyl-1,3-dioxane-2-carbonyl]oxy]phenyl]ethenyl]phenyl] (2S,4R)-2,4-dimethyl-1,3-dioxane-2-carboxylate?
The InChIKey is OAFRHJUJIWTYED-PXRKHKQPSA-N. The full InChI is InChI=1S/C35H42O12/c1-22-13-16-39-33(4,45-22)30(36)42-27-11-9-25(10-12-27)7-8-26-19-28(43-31(37)34(5)40-17-14-23(2)46-34)21-29(20-26)44-32(38)35(6)41-18-15-24(3)47-35/h7-12,19-24H,13-18H2,1-6H3/b8-7+/t22-,23-,24-,33+,34+,35+/m1/s1.
What are the key properties of [4-[(E)-2-[3,5-bis[[(2S,4R)-2,4-dimethyl-1,3-dioxane-2-carbonyl]oxy]phenyl]ethenyl]phenyl] (2S,4R)-2,4-dimethyl-1,3-dioxane-2-carboxylate?
[4-[(E)-2-[3,5-bis[[(2S,4R)-2,4-dimethyl-1,3-dioxane-2-carbonyl]oxy]phenyl]ethenyl]phenyl] (2S,4R)-2,4-dimethyl-1,3-dioxane-2-carboxylate has a molecular weight of 654.71 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[3,5-bis[[(2S,4R)-2,4-dimethyl-1,3-dioxane-2-carbonyl]oxy]phenyl]ethenyl]phenyl] (2S,4R)-2,4-dimethyl-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 151290014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).