[(2S)-2-[(2R)-3,4-bis(14-methylpentadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(14-methylpentadecanoyloxy)ethyl] 14-methylpentadecanoate

C70H128O10 — CID 10124498

IUPAC[(2S)-2-[(2R)-3,4-bis(14-methylpentadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(14-methylpentadecanoyloxy)ethyl] 14-methylpentadecanoate
SMILESCC(C)CCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCC(C)C)[C@H]1OC(=O)C(OC(=O)CCCCCCCCCCCCC(C)C)=C1OC(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C70H128O10/c1-58(2)49-41-33-25-17-9-13-21-29-37-45-53-63(71)76-57-62(77-64(72)54-46-38-30-22-14-10-18-26-34-42-50-59(3)4)67-68(78-65(73)55-47-39-31-23-15-11-19-27-35-43-51-60(5)6)69(70(75)80-67)79-66(74)56-48-40-32-24-16-12-20-28-36-44-52-61(7)8/h58-62,67H,9-57H2,1-8H3/t62-,67+/m0/s1
InChIKeyHQPBOBUGXWYNEZ-QLMRWRAFSA-N
MW1129.78 g/mol
LogP21.01
Rot. Bonds58

About [(2S)-2-[(2R)-3,4-bis(14-methylpentadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(14-methylpentadecanoyloxy)ethyl] 14-methylpentadecanoate

[(2S)-2-[(2R)-3,4-bis(14-methylpentadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(14-methylpentadecanoyloxy)ethyl] 14-methylpentadecanoate (PubChem CID 10124498) has the molecular formula C70H128O10 and a molecular weight of 1129.78 g/mol. Its IUPAC name is [(2S)-2-[(2R)-3,4-bis(14-methylpentadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(14-methylpentadecanoyloxy)ethyl] 14-methylpentadecanoate.

Molecular Properties

Compound Name[(2S)-2-[(2R)-3,4-bis(14-methylpentadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(14-methylpentadecanoyloxy)ethyl] 14-methylpentadecanoate
PubChem CID10124498
Molecular FormulaC70H128O10
Molecular Weight1129.78 g/mol
Exact Mass1128.95
IUPAC Name[(2S)-2-[(2R)-3,4-bis(14-methylpentadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(14-methylpentadecanoyloxy)ethyl] 14-methylpentadecanoate
SMILESCC(C)CCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCC(C)C)[C@H]1OC(=O)C(OC(=O)CCCCCCCCCCCCC(C)C)=C1OC(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C70H128O10/c1-58(2)49-41-33-25-17-9-13-21-29-37-45-53-63(71)76-57-62(77-64(72)54-46-38-30-22-14-10-18-26-34-42-50-59(3)4)67-68(78-65(73)55-47-39-31-23-15-11-19-27-35-43-51-60(5)6)69(70(75)80-67)79-66(74)56-48-40-32-24-16-12-20-28-36-44-52-61(7)8/h58-62,67H,9-57H2,1-8H3/t62-,67+/m0/s1
InChIKeyHQPBOBUGXWYNEZ-QLMRWRAFSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2R)-3,4-bis(14-methylpentadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(14-methylpentadecanoyloxy)ethyl] 14-methylpentadecanoate?
The IUPAC name of [(2S)-2-[(2R)-3,4-bis(14-methylpentadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(14-methylpentadecanoyloxy)ethyl] 14-methylpentadecanoate (CID 10124498) is [(2S)-2-[(2R)-3,4-bis(14-methylpentadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(14-methylpentadecanoyloxy)ethyl] 14-methylpentadecanoate.
What is the SMILES notation for [(2S)-2-[(2R)-3,4-bis(14-methylpentadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(14-methylpentadecanoyloxy)ethyl] 14-methylpentadecanoate?
The canonical SMILES for [(2S)-2-[(2R)-3,4-bis(14-methylpentadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(14-methylpentadecanoyloxy)ethyl] 14-methylpentadecanoate is CC(C)CCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCC(C)C)[C@H]1OC(=O)C(OC(=O)CCCCCCCCCCCCC(C)C)=C1OC(=O)CCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-2-[(2R)-3,4-bis(14-methylpentadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(14-methylpentadecanoyloxy)ethyl] 14-methylpentadecanoate?
The InChIKey is HQPBOBUGXWYNEZ-QLMRWRAFSA-N. The full InChI is InChI=1S/C70H128O10/c1-58(2)49-41-33-25-17-9-13-21-29-37-45-53-63(71)76-57-62(77-64(72)54-46-38-30-22-14-10-18-26-34-42-50-59(3)4)67-68(78-65(73)55-47-39-31-23-15-11-19-27-35-43-51-60(5)6)69(70(75)80-67)79-66(74)56-48-40-32-24-16-12-20-28-36-44-52-61(7)8/h58-62,67H,9-57H2,1-8H3/t62-,67+/m0/s1.
What are the key properties of [(2S)-2-[(2R)-3,4-bis(14-methylpentadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(14-methylpentadecanoyloxy)ethyl] 14-methylpentadecanoate?
[(2S)-2-[(2R)-3,4-bis(14-methylpentadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(14-methylpentadecanoyloxy)ethyl] 14-methylpentadecanoate 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 [(2S)-2-[(2R)-3,4-bis(14-methylpentadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(14-methylpentadecanoyloxy)ethyl] 14-methylpentadecanoate is sourced from PubChem (CID 10124498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).