[(Z,5R,6R)-5-hydroxy-3,6-dimethyl-7-phenylmethoxyhept-2-enyl] acetate

C18H26O4 — CID 16751296

IUPAC[(Z,5R,6R)-5-hydroxy-3,6-dimethyl-7-phenylmethoxyhept-2-enyl] acetate
SMILESCC(=O)OC/C=C(/C)C[C@@H](O)[C@H](C)COCc1ccccc1
InChIInChI=1S/C18H26O4/c1-14(9-10-22-16(3)19)11-18(20)15(2)12-21-13-17-7-5-4-6-8-17/h4-9,15,18,20H,10-13H2,1-3H3/b14-9-/t15-,18-/m1/s1
InChIKeyFCTKZLHYNJDIKM-MJYCDUKWSA-N
MW306.40 g/mol
LogP3.10
Rot. Bonds9

About [(Z,5R,6R)-5-hydroxy-3,6-dimethyl-7-phenylmethoxyhept-2-enyl] acetate

[(Z,5R,6R)-5-hydroxy-3,6-dimethyl-7-phenylmethoxyhept-2-enyl] acetate (PubChem CID 16751296) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is [(Z,5R,6R)-5-hydroxy-3,6-dimethyl-7-phenylmethoxyhept-2-enyl] acetate.

Molecular Properties

Compound Name[(Z,5R,6R)-5-hydroxy-3,6-dimethyl-7-phenylmethoxyhept-2-enyl] acetate
PubChem CID16751296
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name[(Z,5R,6R)-5-hydroxy-3,6-dimethyl-7-phenylmethoxyhept-2-enyl] acetate
SMILESCC(=O)OC/C=C(/C)C[C@@H](O)[C@H](C)COCc1ccccc1
InChIInChI=1S/C18H26O4/c1-14(9-10-22-16(3)19)11-18(20)15(2)12-21-13-17-7-5-4-6-8-17/h4-9,15,18,20H,10-13H2,1-3H3/b14-9-/t15-,18-/m1/s1
InChIKeyFCTKZLHYNJDIKM-MJYCDUKWSA-N
XLogP3.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-phenylmethoxy-3-(phenylmethoxymethyl)but-2-enyl] acetate
CID 15450715
(3R,4R)-4-methyl-5-phenylmethoxypentane-1,3-diol
CID 101210751
[(4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-ynyl] acetate
CID 15122143
(E,5S)-3-methyl-6-phenylmethoxyhex-2-ene-1,5-diol
CID 102174023
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
[(2S,5S)-2,5-dimethyl-4-oxo-6-phenylmethoxyhexyl] acetate
CID 10039995
methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate
CID 72723656
(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 102572209
(E,2S,3R)-2,4-dimethyl-1-phenylmethoxyhex-4-en-3-ol
CID 164675342
ethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate
CID 11099256
[(2S,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 101029598
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047

Frequently Asked Questions

What is the IUPAC name of [(Z,5R,6R)-5-hydroxy-3,6-dimethyl-7-phenylmethoxyhept-2-enyl] acetate?
The IUPAC name of [(Z,5R,6R)-5-hydroxy-3,6-dimethyl-7-phenylmethoxyhept-2-enyl] acetate (CID 16751296) is [(Z,5R,6R)-5-hydroxy-3,6-dimethyl-7-phenylmethoxyhept-2-enyl] acetate.
What is the SMILES notation for [(Z,5R,6R)-5-hydroxy-3,6-dimethyl-7-phenylmethoxyhept-2-enyl] acetate?
The canonical SMILES for [(Z,5R,6R)-5-hydroxy-3,6-dimethyl-7-phenylmethoxyhept-2-enyl] acetate is CC(=O)OC/C=C(/C)C[C@@H](O)[C@H](C)COCc1ccccc1.
What is the InChIKey of [(Z,5R,6R)-5-hydroxy-3,6-dimethyl-7-phenylmethoxyhept-2-enyl] acetate?
The InChIKey is FCTKZLHYNJDIKM-MJYCDUKWSA-N. The full InChI is InChI=1S/C18H26O4/c1-14(9-10-22-16(3)19)11-18(20)15(2)12-21-13-17-7-5-4-6-8-17/h4-9,15,18,20H,10-13H2,1-3H3/b14-9-/t15-,18-/m1/s1.
What are the key properties of [(Z,5R,6R)-5-hydroxy-3,6-dimethyl-7-phenylmethoxyhept-2-enyl] acetate?
[(Z,5R,6R)-5-hydroxy-3,6-dimethyl-7-phenylmethoxyhept-2-enyl] acetate has a molecular weight of 306.40 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,5R,6R)-5-hydroxy-3,6-dimethyl-7-phenylmethoxyhept-2-enyl] acetate is sourced from PubChem (CID 16751296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).