[(2R)-2-[(2R)-3,4-bis(2-hexyldecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(2-hexyldecanoyloxy)ethyl] 2-hexyldecanoate

C70H128O10 — CID 56845907

IUPAC[(2R)-2-[(2R)-3,4-bis(2-hexyldecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(2-hexyldecanoyloxy)ethyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OC[C@@H](OC(=O)C(CCCCCC)CCCCCCCC)[C@H]1OC(=O)C(OC(=O)C(CCCCCC)CCCCCCCC)=C1OC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C70H128O10/c1-9-17-25-33-37-45-50-58(49-41-29-21-13-5)66(71)76-57-62(77-67(72)59(51-42-30-22-14-6)54-46-38-34-26-18-10-2)63-64(79-68(73)60(52-43-31-23-15-7)55-47-39-35-27-19-11-3)65(70(75)78-63)80-69(74)61(53-44-32-24-16-8)56-48-40-36-28-20-12-4/h58-63H,9-57H2,1-8H3/t58?,59?,60?,61?,62-,63-/m1/s1
InChIKeyOEWBEINAQKIQLZ-KGTCGYKQSA-N
MW1129.78 g/mol
LogP21.01
Rot. Bonds58

About [(2R)-2-[(2R)-3,4-bis(2-hexyldecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(2-hexyldecanoyloxy)ethyl] 2-hexyldecanoate

[(2R)-2-[(2R)-3,4-bis(2-hexyldecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(2-hexyldecanoyloxy)ethyl] 2-hexyldecanoate (PubChem CID 56845907) has the molecular formula C70H128O10 and a molecular weight of 1129.78 g/mol. Its IUPAC name is [(2R)-2-[(2R)-3,4-bis(2-hexyldecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(2-hexyldecanoyloxy)ethyl] 2-hexyldecanoate.

Molecular Properties

Compound Name[(2R)-2-[(2R)-3,4-bis(2-hexyldecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(2-hexyldecanoyloxy)ethyl] 2-hexyldecanoate
PubChem CID56845907
Molecular FormulaC70H128O10
Molecular Weight1129.78 g/mol
Exact Mass1128.95
IUPAC Name[(2R)-2-[(2R)-3,4-bis(2-hexyldecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(2-hexyldecanoyloxy)ethyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OC[C@@H](OC(=O)C(CCCCCC)CCCCCCCC)[C@H]1OC(=O)C(OC(=O)C(CCCCCC)CCCCCCCC)=C1OC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C70H128O10/c1-9-17-25-33-37-45-50-58(49-41-29-21-13-5)66(71)76-57-62(77-67(72)59(51-42-30-22-14-6)54-46-38-34-26-18-10-2)63-64(79-68(73)60(52-43-31-23-15-7)55-47-39-35-27-19-11-3)65(70(75)78-63)80-69(74)61(53-44-32-24-16-8)56-48-40-36-28-20-12-4/h58-63H,9-57H2,1-8H3/t58?,59?,60?,61?,62-,63-/m1/s1
InChIKeyOEWBEINAQKIQLZ-KGTCGYKQSA-N
XLogP21.01
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds58
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.78
LogP ≤ 521.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(2R)-3,4-bis(2-hexyldecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(2-hexyldecanoyloxy)ethyl] 2-hexyldecanoate with MolForge

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Related Compounds

[2-(5-oxo-4-tetradecanoyloxy-3-tridecanoyloxy-2H-furan-2-yl)-2-tetradecanoyloxyethyl] tetradecanoate
CID 11423249
[(2S)-2-acetyloxy-2-[(2R)-3,4-diacetyloxy-5-oxo-2H-furan-2-yl]ethyl] acetate
CID 15825769
2-decylhexadecyl 2-decyloctadecanoate
CID 139900333
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
propan-2-yl 2-pentyloctanoate
CID 130235852
[(2S)-2-acetyloxy-2-[(2R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate
CID 118268489
oxiran-2-ylmethyl 2-octyldodecanoate
CID 54142848
2,3-dihydroxypropyl 2-octylpentatriacontanoate
CID 174634384
[2-hydroxy-3-(2-octyldodecanoyloxy)propyl]-trimethylazanium
CID 11059639
2,3-dihydroxypropyl 2-hexadecylicosanoate
CID 175104838
decyl 2-hexylpentadecanoate
CID 175318740

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2R)-3,4-bis(2-hexyldecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(2-hexyldecanoyloxy)ethyl] 2-hexyldecanoate?
The IUPAC name of [(2R)-2-[(2R)-3,4-bis(2-hexyldecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(2-hexyldecanoyloxy)ethyl] 2-hexyldecanoate (CID 56845907) is [(2R)-2-[(2R)-3,4-bis(2-hexyldecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(2-hexyldecanoyloxy)ethyl] 2-hexyldecanoate.
What is the SMILES notation for [(2R)-2-[(2R)-3,4-bis(2-hexyldecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(2-hexyldecanoyloxy)ethyl] 2-hexyldecanoate?
The canonical SMILES for [(2R)-2-[(2R)-3,4-bis(2-hexyldecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(2-hexyldecanoyloxy)ethyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OC[C@@H](OC(=O)C(CCCCCC)CCCCCCCC)[C@H]1OC(=O)C(OC(=O)C(CCCCCC)CCCCCCCC)=C1OC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of [(2R)-2-[(2R)-3,4-bis(2-hexyldecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(2-hexyldecanoyloxy)ethyl] 2-hexyldecanoate?
The InChIKey is OEWBEINAQKIQLZ-KGTCGYKQSA-N. The full InChI is InChI=1S/C70H128O10/c1-9-17-25-33-37-45-50-58(49-41-29-21-13-5)66(71)76-57-62(77-67(72)59(51-42-30-22-14-6)54-46-38-34-26-18-10-2)63-64(79-68(73)60(52-43-31-23-15-7)55-47-39-35-27-19-11-3)65(70(75)78-63)80-69(74)61(53-44-32-24-16-8)56-48-40-36-28-20-12-4/h58-63H,9-57H2,1-8H3/t58?,59?,60?,61?,62-,63-/m1/s1.
What are the key properties of [(2R)-2-[(2R)-3,4-bis(2-hexyldecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(2-hexyldecanoyloxy)ethyl] 2-hexyldecanoate?
[(2R)-2-[(2R)-3,4-bis(2-hexyldecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(2-hexyldecanoyloxy)ethyl] 2-hexyldecanoate has a molecular weight of 1129.78 g/mol, XLogP of 21.01, 58 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2R)-3,4-bis(2-hexyldecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(2-hexyldecanoyloxy)ethyl] 2-hexyldecanoate is sourced from PubChem (CID 56845907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).