[(2R,5R)-2-[(E,2S)-11-ethoxy-11-oxoundec-9-en-2-yl]oxy-5,6-dimethyloxan-3-yl] benzoate

C27H40O6 — CID 118894209

IUPAC[(2R,5R)-2-[(E,2S)-11-ethoxy-11-oxoundec-9-en-2-yl]oxy-5,6-dimethyloxan-3-yl] benzoate
SMILESCCOC(=O)/C=C/CCCCCC[C@H](C)O[C@@H]1OC(C)[C@H](C)CC1OC(=O)c1ccccc1
InChIInChI=1S/C27H40O6/c1-5-30-25(28)18-14-9-7-6-8-11-15-21(3)31-27-24(19-20(2)22(4)32-27)33-26(29)23-16-12-10-13-17-23/h10,12-14,16-18,20-22,24,27H,5-9,11,15,19H2,1-4H3/b18-14+/t20-,21+,22?,24?,27-/m1/s1
InChIKeyLRHBEAXTTGBESQ-JBTDOGTASA-N
MW460.61 g/mol
LogP5.85
Rot. Bonds13

About [(2R,5R)-2-[(E,2S)-11-ethoxy-11-oxoundec-9-en-2-yl]oxy-5,6-dimethyloxan-3-yl] benzoate

[(2R,5R)-2-[(E,2S)-11-ethoxy-11-oxoundec-9-en-2-yl]oxy-5,6-dimethyloxan-3-yl] benzoate (PubChem CID 118894209) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is [(2R,5R)-2-[(E,2S)-11-ethoxy-11-oxoundec-9-en-2-yl]oxy-5,6-dimethyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,5R)-2-[(E,2S)-11-ethoxy-11-oxoundec-9-en-2-yl]oxy-5,6-dimethyloxan-3-yl] benzoate
PubChem CID118894209
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Name[(2R,5R)-2-[(E,2S)-11-ethoxy-11-oxoundec-9-en-2-yl]oxy-5,6-dimethyloxan-3-yl] benzoate
SMILESCCOC(=O)/C=C/CCCCCC[C@H](C)O[C@@H]1OC(C)[C@H](C)CC1OC(=O)c1ccccc1
InChIInChI=1S/C27H40O6/c1-5-30-25(28)18-14-9-7-6-8-11-15-21(3)31-27-24(19-20(2)22(4)32-27)33-26(29)23-16-12-10-13-17-23/h10,12-14,16-18,20-22,24,27H,5-9,11,15,19H2,1-4H3/b18-14+/t20-,21+,22?,24?,27-/m1/s1
InChIKeyLRHBEAXTTGBESQ-JBTDOGTASA-N
XLogP5.85
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,8R)-8-[(2R,3S,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynon-2-enoic acid
CID 90448381
13-(3,5-dihydroxy-6-methyloxan-2-yl)oxytetradec-2-enoic acid
CID 162822051
16-(3,5-dihydroxy-6-methyloxan-2-yl)oxyheptadec-2-enoic acid
CID 162822049
[(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate
CID 144528494
[(2S,3R,5R,6R)-5-benzoyloxy-2-methyl-6-pent-4-enoxyoxan-3-yl] benzoate
CID 164829804
2-phenylethyl (E,6R)-6-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 155384317
ethyl 13-methyltetradec-2-enoate
CID 71332881
tert-butyl (E,6R)-6-(3-hydroxy-5,6-dimethyloxan-2-yl)oxyhept-2-enoate
CID 167631360
ethyl (E)-9-phenylnon-2-enoate
CID 10753852
[(6R)-4,5-dibenzoyloxy-6-dodecan-2-yloxy-3-methoxyoxan-2-yl]methyl benzoate
CID 70889336
ethyl (E)-10-hydroxyundec-2-enoate
CID 11572146
(E,6R)-6-[(3R,6S)-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-N-methylhept-2-enamide
CID 155725437

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-[(E,2S)-11-ethoxy-11-oxoundec-9-en-2-yl]oxy-5,6-dimethyloxan-3-yl] benzoate?
The IUPAC name of [(2R,5R)-2-[(E,2S)-11-ethoxy-11-oxoundec-9-en-2-yl]oxy-5,6-dimethyloxan-3-yl] benzoate (CID 118894209) is [(2R,5R)-2-[(E,2S)-11-ethoxy-11-oxoundec-9-en-2-yl]oxy-5,6-dimethyloxan-3-yl] benzoate.
What is the SMILES notation for [(2R,5R)-2-[(E,2S)-11-ethoxy-11-oxoundec-9-en-2-yl]oxy-5,6-dimethyloxan-3-yl] benzoate?
The canonical SMILES for [(2R,5R)-2-[(E,2S)-11-ethoxy-11-oxoundec-9-en-2-yl]oxy-5,6-dimethyloxan-3-yl] benzoate is CCOC(=O)/C=C/CCCCCC[C@H](C)O[C@@H]1OC(C)[C@H](C)CC1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,5R)-2-[(E,2S)-11-ethoxy-11-oxoundec-9-en-2-yl]oxy-5,6-dimethyloxan-3-yl] benzoate?
The InChIKey is LRHBEAXTTGBESQ-JBTDOGTASA-N. The full InChI is InChI=1S/C27H40O6/c1-5-30-25(28)18-14-9-7-6-8-11-15-21(3)31-27-24(19-20(2)22(4)32-27)33-26(29)23-16-12-10-13-17-23/h10,12-14,16-18,20-22,24,27H,5-9,11,15,19H2,1-4H3/b18-14+/t20-,21+,22?,24?,27-/m1/s1.
What are the key properties of [(2R,5R)-2-[(E,2S)-11-ethoxy-11-oxoundec-9-en-2-yl]oxy-5,6-dimethyloxan-3-yl] benzoate?
[(2R,5R)-2-[(E,2S)-11-ethoxy-11-oxoundec-9-en-2-yl]oxy-5,6-dimethyloxan-3-yl] benzoate has a molecular weight of 460.61 g/mol, XLogP of 5.85, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-[(E,2S)-11-ethoxy-11-oxoundec-9-en-2-yl]oxy-5,6-dimethyloxan-3-yl] benzoate is sourced from PubChem (CID 118894209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).