[(2R,3S,4S)-4-acetyloxy-3,5-dimethyl-1-phenylmethoxyhex-5-en-2-yl] acetate

C19H26O5 — CID 102437861

IUPAC[(2R,3S,4S)-4-acetyloxy-3,5-dimethyl-1-phenylmethoxyhex-5-en-2-yl] acetate
SMILESC=C(C)[C@@H](OC(C)=O)[C@H](C)[C@H](COCc1ccccc1)OC(C)=O
InChIInChI=1S/C19H26O5/c1-13(2)19(24-16(5)21)14(3)18(23-15(4)20)12-22-11-17-9-7-6-8-10-17/h6-10,14,18-19H,1,11-12H2,2-5H3/t14-,18+,19-/m1/s1
InChIKeyZZNMHLZXPWNJIK-MDASCCDHSA-N
MW334.41 g/mol
LogP3.28
Rot. Bonds9

About [(2R,3S,4S)-4-acetyloxy-3,5-dimethyl-1-phenylmethoxyhex-5-en-2-yl] acetate

[(2R,3S,4S)-4-acetyloxy-3,5-dimethyl-1-phenylmethoxyhex-5-en-2-yl] acetate (PubChem CID 102437861) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is [(2R,3S,4S)-4-acetyloxy-3,5-dimethyl-1-phenylmethoxyhex-5-en-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S)-4-acetyloxy-3,5-dimethyl-1-phenylmethoxyhex-5-en-2-yl] acetate
PubChem CID102437861
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name[(2R,3S,4S)-4-acetyloxy-3,5-dimethyl-1-phenylmethoxyhex-5-en-2-yl] acetate
SMILESC=C(C)[C@@H](OC(C)=O)[C@H](C)[C@H](COCc1ccccc1)OC(C)=O
InChIInChI=1S/C19H26O5/c1-13(2)19(24-16(5)21)14(3)18(23-15(4)20)12-22-11-17-9-7-6-8-10-17/h6-10,14,18-19H,1,11-12H2,2-5H3/t14-,18+,19-/m1/s1
InChIKeyZZNMHLZXPWNJIK-MDASCCDHSA-N
XLogP3.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 101029598
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
(2S,3R,4R)-3,5-dimethyl-1-phenylmethoxyhex-5-ene-2,4-diol
CID 13181765
[(2R,3R,4R,5S,6S)-6-acetyloxy-1,3,4,5-tetrakis(phenylmethoxy)oct-7-en-2-yl] acetate
CID 24857975
[(2R,3R)-4-hydroxy-1,3-bis(phenylmethoxy)hex-5-en-2-yl] acetate
CID 101392493
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxo-6-phenyl-1-phenylmethoxyhexan-2-yl] acetate
CID 154947729
[(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate
CID 15942144
[(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate
CID 118705262
(5-acetyloxy-6-methyl-1-oxo-7-phenylmethoxyheptan-3-yl) acetate
CID 143972019
(3S,4R,5R,6R)-2,4,6-trimethyl-7-phenylmethoxyhept-1-ene-3,5-diol
CID 23247704
[(2R,4S,5R)-4-acetyloxy-5,6-dihydroxy-1-phenylmethoxyhexan-2-yl] acetate
CID 56590716
[(E)-5-acetyloxy-2,4,6-tris(phenylmethoxy)hex-2-enyl] acetate
CID 14312025

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-acetyloxy-3,5-dimethyl-1-phenylmethoxyhex-5-en-2-yl] acetate?
The IUPAC name of [(2R,3S,4S)-4-acetyloxy-3,5-dimethyl-1-phenylmethoxyhex-5-en-2-yl] acetate (CID 102437861) is [(2R,3S,4S)-4-acetyloxy-3,5-dimethyl-1-phenylmethoxyhex-5-en-2-yl] acetate.
What is the SMILES notation for [(2R,3S,4S)-4-acetyloxy-3,5-dimethyl-1-phenylmethoxyhex-5-en-2-yl] acetate?
The canonical SMILES for [(2R,3S,4S)-4-acetyloxy-3,5-dimethyl-1-phenylmethoxyhex-5-en-2-yl] acetate is C=C(C)[C@@H](OC(C)=O)[C@H](C)[C@H](COCc1ccccc1)OC(C)=O.
What is the InChIKey of [(2R,3S,4S)-4-acetyloxy-3,5-dimethyl-1-phenylmethoxyhex-5-en-2-yl] acetate?
The InChIKey is ZZNMHLZXPWNJIK-MDASCCDHSA-N. The full InChI is InChI=1S/C19H26O5/c1-13(2)19(24-16(5)21)14(3)18(23-15(4)20)12-22-11-17-9-7-6-8-10-17/h6-10,14,18-19H,1,11-12H2,2-5H3/t14-,18+,19-/m1/s1.
What are the key properties of [(2R,3S,4S)-4-acetyloxy-3,5-dimethyl-1-phenylmethoxyhex-5-en-2-yl] acetate?
[(2R,3S,4S)-4-acetyloxy-3,5-dimethyl-1-phenylmethoxyhex-5-en-2-yl] acetate has a molecular weight of 334.41 g/mol, XLogP of 3.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-4-acetyloxy-3,5-dimethyl-1-phenylmethoxyhex-5-en-2-yl] acetate is sourced from PubChem (CID 102437861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).