2-[(2S)-2-acetyloxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid

C38H52O8 — CID 118355029

IUPAC2-[(2S)-2-acetyloxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid
SMILESCCCCCCCCCCCCCCC(C[C@H](OC(C)=O)[C@H]1OC(=O)C(OCc2ccccc2)=C1OCc1ccccc1)C(=O)O
InChIInChI=1S/C38H52O8/c1-3-4-5-6-7-8-9-10-11-12-13-20-25-32(37(40)41)26-33(45-29(2)39)34-35(43-27-30-21-16-14-17-22-30)36(38(42)46-34)44-28-31-23-18-15-19-24-31/h14-19,21-24,32-34H,3-13,20,25-28H2,1-2H3,(H,40,41)/t32?,33-,34+/m0/s1
InChIKeyLDSAYGQJYKWLFI-PRIWKQAOSA-N
MW636.83 g/mol
LogP8.67
Rot. Bonds24

About 2-[(2S)-2-acetyloxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid

2-[(2S)-2-acetyloxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid (PubChem CID 118355029) has the molecular formula C38H52O8 and a molecular weight of 636.83 g/mol. Its IUPAC name is 2-[(2S)-2-acetyloxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid.

Molecular Properties

Compound Name2-[(2S)-2-acetyloxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid
PubChem CID118355029
Molecular FormulaC38H52O8
Molecular Weight636.83 g/mol
Exact Mass636.37
IUPAC Name2-[(2S)-2-acetyloxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid
SMILESCCCCCCCCCCCCCCC(C[C@H](OC(C)=O)[C@H]1OC(=O)C(OCc2ccccc2)=C1OCc1ccccc1)C(=O)O
InChIInChI=1S/C38H52O8/c1-3-4-5-6-7-8-9-10-11-12-13-20-25-32(37(40)41)26-33(45-29(2)39)34-35(43-27-30-21-16-14-17-22-30)36(38(42)46-34)44-28-31-23-18-15-19-24-31/h14-19,21-24,32-34H,3-13,20,25-28H2,1-2H3,(H,40,41)/t32?,33-,34+/m0/s1
InChIKeyLDSAYGQJYKWLFI-PRIWKQAOSA-N
XLogP8.67
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.83
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2S)-2-acetyloxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(2S)-2-ethoxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid
CID 118355049
[(1S)-2-hydroxy-1-[(2R)-4-methyl-5-oxo-3-phenylmethoxy-2H-furan-2-yl]ethyl] hexadecanoate
CID 118358919
2-(1-hydroxy-2-methoxyethyl)-3,4-bis(phenylmethoxy)-2H-furan-5-one
CID 142525192
benzyl 2-decyldodecanoate
CID 129279401
2-benzyldodecanoic acid
CID 14250629
dibenzyl [2-hydroxy-1-[5-oxo-3,4-bis(thiophen-3-ylmethoxy)-2H-furan-2-yl]ethyl] phosphate
CID 78056578
(2R)-2-[(1S)-2-(4-decyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
CID 155534038
benzyl 2-propyldecanoate
CID 175305414
2-[[formyl(phenylmethoxy)amino]methyl]hexanoic acid
CID 22256535
(2R)-2-[(1S)-2-(4-butyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
CID 155541068
2-nonyl-4-tridecylpentanedioic acid
CID 87929882
dibenzyl [1-[3,4-bis[(3-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate
CID 78056592

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-acetyloxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid?
The IUPAC name of 2-[(2S)-2-acetyloxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid (CID 118355029) is 2-[(2S)-2-acetyloxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid.
What is the SMILES notation for 2-[(2S)-2-acetyloxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid?
The canonical SMILES for 2-[(2S)-2-acetyloxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid is CCCCCCCCCCCCCCC(C[C@H](OC(C)=O)[C@H]1OC(=O)C(OCc2ccccc2)=C1OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2S)-2-acetyloxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid?
The InChIKey is LDSAYGQJYKWLFI-PRIWKQAOSA-N. The full InChI is InChI=1S/C38H52O8/c1-3-4-5-6-7-8-9-10-11-12-13-20-25-32(37(40)41)26-33(45-29(2)39)34-35(43-27-30-21-16-14-17-22-30)36(38(42)46-34)44-28-31-23-18-15-19-24-31/h14-19,21-24,32-34H,3-13,20,25-28H2,1-2H3,(H,40,41)/t32?,33-,34+/m0/s1.
What are the key properties of 2-[(2S)-2-acetyloxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid?
2-[(2S)-2-acetyloxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid has a molecular weight of 636.83 g/mol, XLogP of 8.67, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-acetyloxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid is sourced from PubChem (CID 118355029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).