(1-oxo-1-phenylmethoxypentan-3-yl) 3-[(2R,3S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxypentanoate

C27H40O8 — CID 163977191

IUPAC(1-oxo-1-phenylmethoxypentan-3-yl) 3-[(2R,3S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxypentanoate
SMILESCCC(CC(=O)OCc1ccccc1)OC(=O)CC(CC)O[C@@H]1OC(C)[C@H](C)C(C)[C@@H]1OC(C)=O
InChIInChI=1S/C27H40O8/c1-7-22(14-24(29)31-16-21-12-10-9-11-13-21)34-25(30)15-23(8-2)35-27-26(33-20(6)28)18(4)17(3)19(5)32-27/h9-13,17-19,22-23,26-27H,7-8,14-16H2,1-6H3/t17-,18?,19?,22?,23?,26+,27+/m1/s1
InChIKeyACDXUBWMPGUHHG-IADLILHSSA-N
MW492.61 g/mol
LogP4.58
Rot. Bonds12

About (1-oxo-1-phenylmethoxypentan-3-yl) 3-[(2R,3S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxypentanoate

(1-oxo-1-phenylmethoxypentan-3-yl) 3-[(2R,3S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxypentanoate (PubChem CID 163977191) has the molecular formula C27H40O8 and a molecular weight of 492.61 g/mol. Its IUPAC name is (1-oxo-1-phenylmethoxypentan-3-yl) 3-[(2R,3S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxypentanoate.

Molecular Properties

Compound Name(1-oxo-1-phenylmethoxypentan-3-yl) 3-[(2R,3S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxypentanoate
PubChem CID163977191
Molecular FormulaC27H40O8
Molecular Weight492.61 g/mol
Exact Mass492.27
IUPAC Name(1-oxo-1-phenylmethoxypentan-3-yl) 3-[(2R,3S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxypentanoate
SMILESCCC(CC(=O)OCc1ccccc1)OC(=O)CC(CC)O[C@@H]1OC(C)[C@H](C)C(C)[C@@H]1OC(C)=O
InChIInChI=1S/C27H40O8/c1-7-22(14-24(29)31-16-21-12-10-9-11-13-21)34-25(30)15-23(8-2)35-27-26(33-20(6)28)18(4)17(3)19(5)32-27/h9-13,17-19,22-23,26-27H,7-8,14-16H2,1-6H3/t17-,18?,19?,22?,23?,26+,27+/m1/s1
InChIKeyACDXUBWMPGUHHG-IADLILHSSA-N
XLogP4.58
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (1-oxo-1-phenylmethoxypentan-3-yl) 3-[(2R,3S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxypentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[(2R,4S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxytetradecanoyloxy]hexanoic acid
CID 129086462
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
[(2S,3R,4S,5R,6R)-2-[[(1S,2R,4R,5R,6S)-2,4-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]-5,6-dimethyl-4-phenylmethoxyoxan-3-yl] acetate
CID 118517814
[(3R,5R,6R)-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate
CID 11132398
[(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 91335694
[(2S,3R,4R,5S,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-propoxyoxan-3-yl] acetate
CID 10667472
[2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate
CID 560999
[(2R)-2-acetyloxy-2-[(2S,3S,4R,5S)-3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl]ethyl] acetate
CID 23240591
[(4S,5S)-4-[(2S,4R,5S)-3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 70841927
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269
[(2R,3R,4S,5S)-4-hydroxy-3-pentan-3-yloxy-5-phenylmethoxyoxolan-2-yl]methyl acetate
CID 102343132
benzyl (3S)-3-aminopentanoate
CID 89472657

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylmethoxypentan-3-yl) 3-[(2R,3S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxypentanoate?
The IUPAC name of (1-oxo-1-phenylmethoxypentan-3-yl) 3-[(2R,3S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxypentanoate (CID 163977191) is (1-oxo-1-phenylmethoxypentan-3-yl) 3-[(2R,3S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxypentanoate.
What is the SMILES notation for (1-oxo-1-phenylmethoxypentan-3-yl) 3-[(2R,3S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxypentanoate?
The canonical SMILES for (1-oxo-1-phenylmethoxypentan-3-yl) 3-[(2R,3S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxypentanoate is CCC(CC(=O)OCc1ccccc1)OC(=O)CC(CC)O[C@@H]1OC(C)[C@H](C)C(C)[C@@H]1OC(C)=O.
What is the InChIKey of (1-oxo-1-phenylmethoxypentan-3-yl) 3-[(2R,3S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxypentanoate?
The InChIKey is ACDXUBWMPGUHHG-IADLILHSSA-N. The full InChI is InChI=1S/C27H40O8/c1-7-22(14-24(29)31-16-21-12-10-9-11-13-21)34-25(30)15-23(8-2)35-27-26(33-20(6)28)18(4)17(3)19(5)32-27/h9-13,17-19,22-23,26-27H,7-8,14-16H2,1-6H3/t17-,18?,19?,22?,23?,26+,27+/m1/s1.
What are the key properties of (1-oxo-1-phenylmethoxypentan-3-yl) 3-[(2R,3S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxypentanoate?
(1-oxo-1-phenylmethoxypentan-3-yl) 3-[(2R,3S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxypentanoate has a molecular weight of 492.61 g/mol, XLogP of 4.58, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylmethoxypentan-3-yl) 3-[(2R,3S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxypentanoate is sourced from PubChem (CID 163977191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).