[(E,2R,3R,4S,6R)-2-hydroxy-4,6,8-trimethyl-3-phenylmethoxydec-8-enyl] 2,2-dimethylpropanoate

C25H40O4 — CID 11350243

IUPAC[(E,2R,3R,4S,6R)-2-hydroxy-4,6,8-trimethyl-3-phenylmethoxydec-8-enyl] 2,2-dimethylpropanoate
SMILESC/C=C(\C)C[C@H](C)C[C@H](C)[C@@H](OCc1ccccc1)[C@H](O)COC(=O)C(C)(C)C
InChIInChI=1S/C25H40O4/c1-8-18(2)14-19(3)15-20(4)23(28-16-21-12-10-9-11-13-21)22(26)17-29-24(27)25(5,6)7/h8-13,19-20,22-23,26H,14-17H2,1-7H3/b18-8+/t19-,20-,22+,23+/m0/s1
InChIKeyVBTUSYNKEKYWMF-XJAQOGRFSA-N
MW404.59 g/mol
LogP5.54
Rot. Bonds11

About [(E,2R,3R,4S,6R)-2-hydroxy-4,6,8-trimethyl-3-phenylmethoxydec-8-enyl] 2,2-dimethylpropanoate

[(E,2R,3R,4S,6R)-2-hydroxy-4,6,8-trimethyl-3-phenylmethoxydec-8-enyl] 2,2-dimethylpropanoate (PubChem CID 11350243) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is [(E,2R,3R,4S,6R)-2-hydroxy-4,6,8-trimethyl-3-phenylmethoxydec-8-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E,2R,3R,4S,6R)-2-hydroxy-4,6,8-trimethyl-3-phenylmethoxydec-8-enyl] 2,2-dimethylpropanoate
PubChem CID11350243
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name[(E,2R,3R,4S,6R)-2-hydroxy-4,6,8-trimethyl-3-phenylmethoxydec-8-enyl] 2,2-dimethylpropanoate
SMILESC/C=C(\C)C[C@H](C)C[C@H](C)[C@@H](OCc1ccccc1)[C@H](O)COC(=O)C(C)(C)C
InChIInChI=1S/C25H40O4/c1-8-18(2)14-19(3)15-20(4)23(28-16-21-12-10-9-11-13-21)22(26)17-29-24(27)25(5,6)7/h8-13,19-20,22-23,26H,14-17H2,1-7H3/b18-8+/t19-,20-,22+,23+/m0/s1
InChIKeyVBTUSYNKEKYWMF-XJAQOGRFSA-N
XLogP5.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E,2R,3R,4S,6R)-2-hydroxy-4,6,8-trimethyl-3-phenylmethoxydec-8-enyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyl-3-phenylmethoxyheptyl] 2,2-dimethylpropanoate
CID 71513942
[(2R,3S,5R,7S,9S,10S)-11-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3,5,7,9-tetramethyl-10-(phenylmethoxymethoxy)undecyl] 2,2-dimethylpropanoate
CID 11468214
(5S,6S,7S)-5-hydroxy-2,2,6,8-tetramethyl-7-phenylmethoxynonan-3-one
CID 11045443
[(2R,4S)-5-acetyloxy-2,4-dimethyl-3-phenylmethoxypentyl] acetate
CID 10853279
[(2S,4S)-2,4-dihydroxy-3-phenylmethoxy-5-prop-2-ynoyloxypentyl] prop-2-ynoate
CID 132554864
(4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one
CID 102255359
[2-[1-[bis(phenylmethoxy)methoxy]-2,2-bis(phenylmethoxy)ethoxy]-3-hydroxybutyl] 2,2-dimethylpropanoate
CID 166953437
(2-amino-3-phenylpropyl) 2,2-dimethylpropanoate
CID 20769130
[(2R,3S,5R)-2,5-dihydroxy-3-(methoxymethoxy)-8-phenylmethoxyoct-6-ynyl] 2,2-dimethylpropanoate
CID 10787611
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
benzyl (E)-2,4-dimethyl-2-propan-2-ylhex-4-enoate;ethane
CID 144848069
2,2-dimethylpropanoyl (3R)-3-methyl-4-phenylmethoxybutanoate
CID 134847009

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3R,4S,6R)-2-hydroxy-4,6,8-trimethyl-3-phenylmethoxydec-8-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E,2R,3R,4S,6R)-2-hydroxy-4,6,8-trimethyl-3-phenylmethoxydec-8-enyl] 2,2-dimethylpropanoate (CID 11350243) is [(E,2R,3R,4S,6R)-2-hydroxy-4,6,8-trimethyl-3-phenylmethoxydec-8-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E,2R,3R,4S,6R)-2-hydroxy-4,6,8-trimethyl-3-phenylmethoxydec-8-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E,2R,3R,4S,6R)-2-hydroxy-4,6,8-trimethyl-3-phenylmethoxydec-8-enyl] 2,2-dimethylpropanoate is C/C=C(\C)C[C@H](C)C[C@H](C)[C@@H](OCc1ccccc1)[C@H](O)COC(=O)C(C)(C)C.
What is the InChIKey of [(E,2R,3R,4S,6R)-2-hydroxy-4,6,8-trimethyl-3-phenylmethoxydec-8-enyl] 2,2-dimethylpropanoate?
The InChIKey is VBTUSYNKEKYWMF-XJAQOGRFSA-N. The full InChI is InChI=1S/C25H40O4/c1-8-18(2)14-19(3)15-20(4)23(28-16-21-12-10-9-11-13-21)22(26)17-29-24(27)25(5,6)7/h8-13,19-20,22-23,26H,14-17H2,1-7H3/b18-8+/t19-,20-,22+,23+/m0/s1.
What are the key properties of [(E,2R,3R,4S,6R)-2-hydroxy-4,6,8-trimethyl-3-phenylmethoxydec-8-enyl] 2,2-dimethylpropanoate?
[(E,2R,3R,4S,6R)-2-hydroxy-4,6,8-trimethyl-3-phenylmethoxydec-8-enyl] 2,2-dimethylpropanoate has a molecular weight of 404.59 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3R,4S,6R)-2-hydroxy-4,6,8-trimethyl-3-phenylmethoxydec-8-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11350243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).