(2R)-2-[(1S)-1,2-dioctadecoxyethyl]-3,4-dihydroxy-2H-furan-5-one

C42H80O6 — CID 70376422

IUPAC(2R)-2-[(1S)-1,2-dioctadecoxyethyl]-3,4-dihydroxy-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](OCCCCCCCCCCCCCCCCCC)[C@H]1OC(=O)C(O)=C1O
InChIInChI=1S/C42H80O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46-37-38(41-39(43)40(44)42(45)48-41)47-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,41,43-44H,3-37H2,1-2H3/t38-,41+/m0/s1
InChIKeyIETYTEMFGCVDGI-ZSFNYQMMSA-N
MW681.10 g/mol
LogP13.16
Rot. Bonds38

About (2R)-2-[(1S)-1,2-dioctadecoxyethyl]-3,4-dihydroxy-2H-furan-5-one

(2R)-2-[(1S)-1,2-dioctadecoxyethyl]-3,4-dihydroxy-2H-furan-5-one (PubChem CID 70376422) has the molecular formula C42H80O6 and a molecular weight of 681.10 g/mol. Its IUPAC name is (2R)-2-[(1S)-1,2-dioctadecoxyethyl]-3,4-dihydroxy-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(1S)-1,2-dioctadecoxyethyl]-3,4-dihydroxy-2H-furan-5-one
PubChem CID70376422
Molecular FormulaC42H80O6
Molecular Weight681.10 g/mol
Exact Mass680.60
IUPAC Name(2R)-2-[(1S)-1,2-dioctadecoxyethyl]-3,4-dihydroxy-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](OCCCCCCCCCCCCCCCCCC)[C@H]1OC(=O)C(O)=C1O
InChIInChI=1S/C42H80O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46-37-38(41-39(43)40(44)42(45)48-41)47-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,41,43-44H,3-37H2,1-2H3/t38-,41+/m0/s1
InChIKeyIETYTEMFGCVDGI-ZSFNYQMMSA-N
XLogP13.16
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.10
LogP ≤ 513.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(2-hydroxy-3-tetradecoxypropoxy)-2H-furan-5-one
CID 67267617
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] decanoate
CID 54720211
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] octadecanoate
CID 54725318
(2R)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-octadecoxy-2H-furan-5-one
CID 14016241
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-heptadecoxy-4-hydroxy-2H-furan-5-one
CID 18600174
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-docosoxy-4-hydroxy-2H-furan-5-one
CID 24953738
(2R)-3,4-dihydroxy-2-[(1R)-1-hydroxy-2-(3-methylbutoxy)ethyl]-2H-furan-5-one
CID 54685948
2-(1,2-dihydroxyethyl)-3-hydroxy-4-undecoxy-2H-furan-5-one
CID 54726558
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hexoxy-3-hydroxy-2H-furan-5-one
CID 68591424
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-nonadecoxy-2H-furan-5-one
CID 68590112
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoic acid
CID 66645202
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (E)-octadec-9-enoate
CID 54708297

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1,2-dioctadecoxyethyl]-3,4-dihydroxy-2H-furan-5-one?
The IUPAC name of (2R)-2-[(1S)-1,2-dioctadecoxyethyl]-3,4-dihydroxy-2H-furan-5-one (CID 70376422) is (2R)-2-[(1S)-1,2-dioctadecoxyethyl]-3,4-dihydroxy-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(1S)-1,2-dioctadecoxyethyl]-3,4-dihydroxy-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(1S)-1,2-dioctadecoxyethyl]-3,4-dihydroxy-2H-furan-5-one is CCCCCCCCCCCCCCCCCCOC[C@H](OCCCCCCCCCCCCCCCCCC)[C@H]1OC(=O)C(O)=C1O.
What is the InChIKey of (2R)-2-[(1S)-1,2-dioctadecoxyethyl]-3,4-dihydroxy-2H-furan-5-one?
The InChIKey is IETYTEMFGCVDGI-ZSFNYQMMSA-N. The full InChI is InChI=1S/C42H80O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46-37-38(41-39(43)40(44)42(45)48-41)47-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,41,43-44H,3-37H2,1-2H3/t38-,41+/m0/s1.
What are the key properties of (2R)-2-[(1S)-1,2-dioctadecoxyethyl]-3,4-dihydroxy-2H-furan-5-one?
(2R)-2-[(1S)-1,2-dioctadecoxyethyl]-3,4-dihydroxy-2H-furan-5-one has a molecular weight of 681.10 g/mol, XLogP of 13.16, 38 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1,2-dioctadecoxyethyl]-3,4-dihydroxy-2H-furan-5-one is sourced from PubChem (CID 70376422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).