(5-acetyloxy-6-methyl-1-oxo-7-phenylmethoxyheptan-3-yl) acetate

C19H26O6 — CID 143972019

IUPAC(5-acetyloxy-6-methyl-1-oxo-7-phenylmethoxyheptan-3-yl) acetate
SMILESCC(=O)OC(CC=O)CC(OC(C)=O)C(C)COCc1ccccc1
InChIInChI=1S/C19H26O6/c1-14(12-23-13-17-7-5-4-6-8-17)19(25-16(3)22)11-18(9-10-20)24-15(2)21/h4-8,10,14,18-19H,9,11-13H2,1-3H3
InChIKeyGZNBNTMIZQNZEG-UHFFFAOYSA-N
MW350.41 g/mol
LogP2.68
Rot. Bonds11

About (5-acetyloxy-6-methyl-1-oxo-7-phenylmethoxyheptan-3-yl) acetate

(5-acetyloxy-6-methyl-1-oxo-7-phenylmethoxyheptan-3-yl) acetate (PubChem CID 143972019) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is (5-acetyloxy-6-methyl-1-oxo-7-phenylmethoxyheptan-3-yl) acetate.

Molecular Properties

Compound Name(5-acetyloxy-6-methyl-1-oxo-7-phenylmethoxyheptan-3-yl) acetate
PubChem CID143972019
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name(5-acetyloxy-6-methyl-1-oxo-7-phenylmethoxyheptan-3-yl) acetate
SMILESCC(=O)OC(CC=O)CC(OC(C)=O)C(C)COCc1ccccc1
InChIInChI=1S/C19H26O6/c1-14(12-23-13-17-7-5-4-6-8-17)19(25-16(3)22)11-18(9-10-20)24-15(2)21/h4-8,10,14,18-19H,9,11-13H2,1-3H3
InChIKeyGZNBNTMIZQNZEG-UHFFFAOYSA-N
XLogP2.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal
CID 25098803
[(2R,4S,5R)-4-acetyloxy-5,6-dihydroxy-1-phenylmethoxyhexan-2-yl] acetate
CID 56590716
[(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate
CID 118705262
[(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
[(2R)-1-cyano-3-phenylmethoxypropan-2-yl] acetate
CID 15965802
[(2R,3S,4S)-4-acetyloxy-3,5-dimethyl-1-phenylmethoxyhex-5-en-2-yl] acetate
CID 102437861
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
[(2R,3S,6S)-2,6-dimethyl-7-oxo-1-phenylmethoxyheptan-3-yl] 2-bromoacetate
CID 11047269
[(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate
CID 15942144
[(2R)-4-chlorosulfonyl-1-phenylmethoxybutan-2-yl] acetate
CID 124566755
[(2R,3R)-4-hydroxy-1,3-bis(phenylmethoxy)hex-5-en-2-yl] acetate
CID 101392493

Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-6-methyl-1-oxo-7-phenylmethoxyheptan-3-yl) acetate?
The IUPAC name of (5-acetyloxy-6-methyl-1-oxo-7-phenylmethoxyheptan-3-yl) acetate (CID 143972019) is (5-acetyloxy-6-methyl-1-oxo-7-phenylmethoxyheptan-3-yl) acetate.
What is the SMILES notation for (5-acetyloxy-6-methyl-1-oxo-7-phenylmethoxyheptan-3-yl) acetate?
The canonical SMILES for (5-acetyloxy-6-methyl-1-oxo-7-phenylmethoxyheptan-3-yl) acetate is CC(=O)OC(CC=O)CC(OC(C)=O)C(C)COCc1ccccc1.
What is the InChIKey of (5-acetyloxy-6-methyl-1-oxo-7-phenylmethoxyheptan-3-yl) acetate?
The InChIKey is GZNBNTMIZQNZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6/c1-14(12-23-13-17-7-5-4-6-8-17)19(25-16(3)22)11-18(9-10-20)24-15(2)21/h4-8,10,14,18-19H,9,11-13H2,1-3H3.
What are the key properties of (5-acetyloxy-6-methyl-1-oxo-7-phenylmethoxyheptan-3-yl) acetate?
(5-acetyloxy-6-methyl-1-oxo-7-phenylmethoxyheptan-3-yl) acetate has a molecular weight of 350.41 g/mol, XLogP of 2.68, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-6-methyl-1-oxo-7-phenylmethoxyheptan-3-yl) acetate is sourced from PubChem (CID 143972019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).