[3-acetyloxy-5-[(2R,8R)-2,8-diacetyloxytridecyl]phenyl] acetate

C27H40O8 — CID 162845507

IUPAC[3-acetyloxy-5-[(2R,8R)-2,8-diacetyloxytridecyl]phenyl] acetate
SMILESCCCCC[C@H](CCCCC[C@H](Cc1cc(OC(C)=O)cc(OC(C)=O)c1)OC(C)=O)OC(C)=O
InChIInChI=1S/C27H40O8/c1-6-7-9-12-24(32-19(2)28)13-10-8-11-14-25(33-20(3)29)15-23-16-26(34-21(4)30)18-27(17-23)35-22(5)31/h16-18,24-25H,6-15H2,1-5H3/t24-,25-/m1/s1
InChIKeyDKKVGBTWJVMWTR-JWQCQUIFSA-N
MW492.61 g/mol
LogP5.47
Rot. Bonds16

About [3-acetyloxy-5-[(2R,8R)-2,8-diacetyloxytridecyl]phenyl] acetate

[3-acetyloxy-5-[(2R,8R)-2,8-diacetyloxytridecyl]phenyl] acetate (PubChem CID 162845507) has the molecular formula C27H40O8 and a molecular weight of 492.61 g/mol. Its IUPAC name is [3-acetyloxy-5-[(2R,8R)-2,8-diacetyloxytridecyl]phenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-5-[(2R,8R)-2,8-diacetyloxytridecyl]phenyl] acetate
PubChem CID162845507
Molecular FormulaC27H40O8
Molecular Weight492.61 g/mol
Exact Mass492.27
IUPAC Name[3-acetyloxy-5-[(2R,8R)-2,8-diacetyloxytridecyl]phenyl] acetate
SMILESCCCCC[C@H](CCCCC[C@H](Cc1cc(OC(C)=O)cc(OC(C)=O)c1)OC(C)=O)OC(C)=O
InChIInChI=1S/C27H40O8/c1-6-7-9-12-24(32-19(2)28)13-10-8-11-14-25(33-20(3)29)15-23-16-26(34-21(4)30)18-27(17-23)35-22(5)31/h16-18,24-25H,6-15H2,1-5H3/t24-,25-/m1/s1
InChIKeyDKKVGBTWJVMWTR-JWQCQUIFSA-N
XLogP5.47
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-acetyloxy-8-oxotridecyl)-5-methoxyphenyl] acetate
CID 71347989
[(2R,8S)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl] acetate
CID 163094478
[3-hydroxy-5-[(2R)-2-hydroxytetradecyl]phenyl] acetate
CID 102163921
[(4R)-1-iodopentadecan-4-yl] acetate
CID 10386040
16-hydroxyhexadecan-8-yl acetate
CID 175427631
[1-(3,5-dihydroxyphenyl)-7-hydroxy-8-oxotridecan-2-yl] acetate
CID 10667487
[(3S)-nonan-3-yl] acetate
CID 76967958
[(7S)-3-oxotridecan-7-yl] acetate
CID 100989517
[1-(3,5-dihydroxyphenyl)-11-hydroxytridecan-2-yl] acetate
CID 73074956
acetic acid;1-(2,5-dihydroxy-3-methoxyphenyl)pentadecan-2-yl acetate
CID 71369465
9-acetyloxyhexadecanoic acid
CID 134813994
[(4R)-4-acetyloxydecyl] acetate
CID 87160095

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-5-[(2R,8R)-2,8-diacetyloxytridecyl]phenyl] acetate?
The IUPAC name of [3-acetyloxy-5-[(2R,8R)-2,8-diacetyloxytridecyl]phenyl] acetate (CID 162845507) is [3-acetyloxy-5-[(2R,8R)-2,8-diacetyloxytridecyl]phenyl] acetate.
What is the SMILES notation for [3-acetyloxy-5-[(2R,8R)-2,8-diacetyloxytridecyl]phenyl] acetate?
The canonical SMILES for [3-acetyloxy-5-[(2R,8R)-2,8-diacetyloxytridecyl]phenyl] acetate is CCCCC[C@H](CCCCC[C@H](Cc1cc(OC(C)=O)cc(OC(C)=O)c1)OC(C)=O)OC(C)=O.
What is the InChIKey of [3-acetyloxy-5-[(2R,8R)-2,8-diacetyloxytridecyl]phenyl] acetate?
The InChIKey is DKKVGBTWJVMWTR-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H40O8/c1-6-7-9-12-24(32-19(2)28)13-10-8-11-14-25(33-20(3)29)15-23-16-26(34-21(4)30)18-27(17-23)35-22(5)31/h16-18,24-25H,6-15H2,1-5H3/t24-,25-/m1/s1.
What are the key properties of [3-acetyloxy-5-[(2R,8R)-2,8-diacetyloxytridecyl]phenyl] acetate?
[3-acetyloxy-5-[(2R,8R)-2,8-diacetyloxytridecyl]phenyl] acetate has a molecular weight of 492.61 g/mol, XLogP of 5.47, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-5-[(2R,8R)-2,8-diacetyloxytridecyl]phenyl] acetate is sourced from PubChem (CID 162845507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).