2-[(3S)-1-[[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]methoxy]-2-methyl-1-oxopentan-3-yl]oxyethyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate

C35H54O13 — CID 54732523

IUPAC2-[(3S)-1-[[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]methoxy]-2-methyl-1-oxopentan-3-yl]oxyethyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)C1=C(O)[C@@H](COC(=O)C(C)[C@H](CC)OCCOC(=O)C2=C(O)[C@@H](CO)OC2=O)OC1=O
InChIInChI=1S/C35H54O13/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-24(37)28-31(39)27(48-34(28)42)22-46-32(40)23(3)25(5-2)44-19-20-45-33(41)29-30(38)26(21-36)47-35(29)43/h23,25-27,36,38-39H,4-22H2,1-3H3/t23?,25-,26+,27+/m0/s1
InChIKeyYDSWBNDRXPJXSO-VMKWHHAUSA-N
MW682.80 g/mol
LogP5.02
Rot. Bonds26

About 2-[(3S)-1-[[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]methoxy]-2-methyl-1-oxopentan-3-yl]oxyethyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate

2-[(3S)-1-[[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]methoxy]-2-methyl-1-oxopentan-3-yl]oxyethyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate (PubChem CID 54732523) has the molecular formula C35H54O13 and a molecular weight of 682.80 g/mol. Its IUPAC name is 2-[(3S)-1-[[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]methoxy]-2-methyl-1-oxopentan-3-yl]oxyethyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate.

Molecular Properties

Compound Name2-[(3S)-1-[[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]methoxy]-2-methyl-1-oxopentan-3-yl]oxyethyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
PubChem CID54732523
Molecular FormulaC35H54O13
Molecular Weight682.80 g/mol
Exact Mass682.36
IUPAC Name2-[(3S)-1-[[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]methoxy]-2-methyl-1-oxopentan-3-yl]oxyethyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)C1=C(O)[C@@H](COC(=O)C(C)[C@H](CC)OCCOC(=O)C2=C(O)[C@@H](CO)OC2=O)OC1=O
InChIInChI=1S/C35H54O13/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-24(37)28-31(39)27(48-34(28)42)22-46-32(40)23(3)25(5-2)44-19-20-45-33(41)29-30(38)26(21-36)47-35(29)43/h23,25-27,36,38-39H,4-22H2,1-3H3/t23?,25-,26+,27+/m0/s1
InChIKeyYDSWBNDRXPJXSO-VMKWHHAUSA-N
XLogP5.02
TPSA192.19 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.80
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]methoxy]-2-methyl-1-oxopentan-3-yl]oxyethyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
The IUPAC name of 2-[(3S)-1-[[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]methoxy]-2-methyl-1-oxopentan-3-yl]oxyethyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate (CID 54732523) is 2-[(3S)-1-[[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]methoxy]-2-methyl-1-oxopentan-3-yl]oxyethyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate.
What is the SMILES notation for 2-[(3S)-1-[[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]methoxy]-2-methyl-1-oxopentan-3-yl]oxyethyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
The canonical SMILES for 2-[(3S)-1-[[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]methoxy]-2-methyl-1-oxopentan-3-yl]oxyethyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate is CCCCCCCCCCCCCCCC(=O)C1=C(O)[C@@H](COC(=O)C(C)[C@H](CC)OCCOC(=O)C2=C(O)[C@@H](CO)OC2=O)OC1=O.
What is the InChIKey of 2-[(3S)-1-[[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]methoxy]-2-methyl-1-oxopentan-3-yl]oxyethyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
The InChIKey is YDSWBNDRXPJXSO-VMKWHHAUSA-N. The full InChI is InChI=1S/C35H54O13/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-24(37)28-31(39)27(48-34(28)42)22-46-32(40)23(3)25(5-2)44-19-20-45-33(41)29-30(38)26(21-36)47-35(29)43/h23,25-27,36,38-39H,4-22H2,1-3H3/t23?,25-,26+,27+/m0/s1.
What are the key properties of 2-[(3S)-1-[[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]methoxy]-2-methyl-1-oxopentan-3-yl]oxyethyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
2-[(3S)-1-[[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]methoxy]-2-methyl-1-oxopentan-3-yl]oxyethyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate has a molecular weight of 682.80 g/mol, XLogP of 5.02, 26 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]methoxy]-2-methyl-1-oxopentan-3-yl]oxyethyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate is sourced from PubChem (CID 54732523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).