[(8R)-8-[(2S)-2-acetyloxy-2-phenylacetyl]oxytetradecyl] (2S)-2-acetyloxy-2-phenylacetate

C34H46O8 — CID 10769595

IUPAC[(8R)-8-[(2S)-2-acetyloxy-2-phenylacetyl]oxytetradecyl] (2S)-2-acetyloxy-2-phenylacetate
SMILESCCCCCC[C@H](CCCCCCCOC(=O)[C@@H](OC(C)=O)c1ccccc1)OC(=O)[C@@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C34H46O8/c1-4-5-6-16-23-30(42-34(38)32(41-27(3)36)29-21-14-11-15-22-29)24-17-8-7-9-18-25-39-33(37)31(40-26(2)35)28-19-12-10-13-20-28/h10-15,19-22,30-32H,4-9,16-18,23-25H2,1-3H3/t30-,31+,32+/m1/s1
InChIKeyUCLQTVHTAOCRFH-RTOKGZNSSA-N
MW582.73 g/mol
LogP7.36
Rot. Bonds20

About [(8R)-8-[(2S)-2-acetyloxy-2-phenylacetyl]oxytetradecyl] (2S)-2-acetyloxy-2-phenylacetate

[(8R)-8-[(2S)-2-acetyloxy-2-phenylacetyl]oxytetradecyl] (2S)-2-acetyloxy-2-phenylacetate (PubChem CID 10769595) has the molecular formula C34H46O8 and a molecular weight of 582.73 g/mol. Its IUPAC name is [(8R)-8-[(2S)-2-acetyloxy-2-phenylacetyl]oxytetradecyl] (2S)-2-acetyloxy-2-phenylacetate.

Molecular Properties

Compound Name[(8R)-8-[(2S)-2-acetyloxy-2-phenylacetyl]oxytetradecyl] (2S)-2-acetyloxy-2-phenylacetate
PubChem CID10769595
Molecular FormulaC34H46O8
Molecular Weight582.73 g/mol
Exact Mass582.32
IUPAC Name[(8R)-8-[(2S)-2-acetyloxy-2-phenylacetyl]oxytetradecyl] (2S)-2-acetyloxy-2-phenylacetate
SMILESCCCCCC[C@H](CCCCCCCOC(=O)[C@@H](OC(C)=O)c1ccccc1)OC(=O)[C@@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C34H46O8/c1-4-5-6-16-23-30(42-34(38)32(41-27(3)36)29-21-14-11-15-22-29)24-17-8-7-9-18-25-39-33(37)31(40-26(2)35)28-19-12-10-13-20-28/h10-15,19-22,30-32H,4-9,16-18,23-25H2,1-3H3/t30-,31+,32+/m1/s1
InChIKeyUCLQTVHTAOCRFH-RTOKGZNSSA-N
XLogP7.36
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.73
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(4R)-pentadec-1-en-4-yl] (2R)-2-acetyloxy-2-phenylacetate
CID 10001182
1-phenylethyl 2-methyloctanoate
CID 121241177
7-phenyldodecyl hydrogen carbonate
CID 67181032
dihexyl 2-phenylpropanedioate
CID 19931020
(4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid
CID 91206405
ethyl 2-heptoxy-2-phenylacetate
CID 106676796
heptyl 2-phenylhexanoate
CID 67351180
butyl 2-phenyltetradecanoate
CID 70564720
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929
2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 142660148
[(4R)-4-acetyloxydecyl] acetate
CID 87160095
bis(3-phenyldecyl) carbonate
CID 67180027

Frequently Asked Questions

What is the IUPAC name of [(8R)-8-[(2S)-2-acetyloxy-2-phenylacetyl]oxytetradecyl] (2S)-2-acetyloxy-2-phenylacetate?
The IUPAC name of [(8R)-8-[(2S)-2-acetyloxy-2-phenylacetyl]oxytetradecyl] (2S)-2-acetyloxy-2-phenylacetate (CID 10769595) is [(8R)-8-[(2S)-2-acetyloxy-2-phenylacetyl]oxytetradecyl] (2S)-2-acetyloxy-2-phenylacetate.
What is the SMILES notation for [(8R)-8-[(2S)-2-acetyloxy-2-phenylacetyl]oxytetradecyl] (2S)-2-acetyloxy-2-phenylacetate?
The canonical SMILES for [(8R)-8-[(2S)-2-acetyloxy-2-phenylacetyl]oxytetradecyl] (2S)-2-acetyloxy-2-phenylacetate is CCCCCC[C@H](CCCCCCCOC(=O)[C@@H](OC(C)=O)c1ccccc1)OC(=O)[C@@H](OC(C)=O)c1ccccc1.
What is the InChIKey of [(8R)-8-[(2S)-2-acetyloxy-2-phenylacetyl]oxytetradecyl] (2S)-2-acetyloxy-2-phenylacetate?
The InChIKey is UCLQTVHTAOCRFH-RTOKGZNSSA-N. The full InChI is InChI=1S/C34H46O8/c1-4-5-6-16-23-30(42-34(38)32(41-27(3)36)29-21-14-11-15-22-29)24-17-8-7-9-18-25-39-33(37)31(40-26(2)35)28-19-12-10-13-20-28/h10-15,19-22,30-32H,4-9,16-18,23-25H2,1-3H3/t30-,31+,32+/m1/s1.
What are the key properties of [(8R)-8-[(2S)-2-acetyloxy-2-phenylacetyl]oxytetradecyl] (2S)-2-acetyloxy-2-phenylacetate?
[(8R)-8-[(2S)-2-acetyloxy-2-phenylacetyl]oxytetradecyl] (2S)-2-acetyloxy-2-phenylacetate has a molecular weight of 582.73 g/mol, XLogP of 7.36, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R)-8-[(2S)-2-acetyloxy-2-phenylacetyl]oxytetradecyl] (2S)-2-acetyloxy-2-phenylacetate is sourced from PubChem (CID 10769595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).