[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] 2,2,3,3-tetrahexyldecanoate

C40H74O7 — CID 10078154

IUPAC[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] 2,2,3,3-tetrahexyldecanoate
SMILESCCCCCCCC(CCCCCC)(CCCCCC)C(CCCCCC)(CCCCCC)C(=O)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C40H74O7/c1-6-11-16-21-24-29-39(27-22-17-12-7-2,28-23-18-13-8-3)40(30-25-19-14-9-4,31-26-20-15-10-5)38(45)47-36-34(43)37(44)46-35(36)33(42)32-41/h33,35,41-43H,6-32H2,1-5H3/t33-,35+/m0/s1
InChIKeyMZVORAFELDABBC-QWOOXDRHSA-N
MW667.03 g/mol
LogP10.79
Rot. Bonds31

About [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] 2,2,3,3-tetrahexyldecanoate

[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] 2,2,3,3-tetrahexyldecanoate (PubChem CID 10078154) has the molecular formula C40H74O7 and a molecular weight of 667.03 g/mol. Its IUPAC name is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] 2,2,3,3-tetrahexyldecanoate.

Molecular Properties

Compound Name[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] 2,2,3,3-tetrahexyldecanoate
PubChem CID10078154
Molecular FormulaC40H74O7
Molecular Weight667.03 g/mol
Exact Mass666.54
IUPAC Name[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] 2,2,3,3-tetrahexyldecanoate
SMILESCCCCCCCC(CCCCCC)(CCCCCC)C(CCCCCC)(CCCCCC)C(=O)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C40H74O7/c1-6-11-16-21-24-29-39(27-22-17-12-7-2,28-23-18-13-8-3)40(30-25-19-14-9-4,31-26-20-15-10-5)38(45)47-36-34(43)37(44)46-35(36)33(42)32-41/h33,35,41-43H,6-32H2,1-5H3/t33-,35+/m0/s1
InChIKeyMZVORAFELDABBC-QWOOXDRHSA-N
XLogP10.79
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.03
LogP ≤ 510.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] 2,2,3,3-tetrahexyldecanoate?
The IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] 2,2,3,3-tetrahexyldecanoate (CID 10078154) is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] 2,2,3,3-tetrahexyldecanoate.
What is the SMILES notation for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] 2,2,3,3-tetrahexyldecanoate?
The canonical SMILES for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] 2,2,3,3-tetrahexyldecanoate is CCCCCCCC(CCCCCC)(CCCCCC)C(CCCCCC)(CCCCCC)C(=O)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO.
What is the InChIKey of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] 2,2,3,3-tetrahexyldecanoate?
The InChIKey is MZVORAFELDABBC-QWOOXDRHSA-N. The full InChI is InChI=1S/C40H74O7/c1-6-11-16-21-24-29-39(27-22-17-12-7-2,28-23-18-13-8-3)40(30-25-19-14-9-4,31-26-20-15-10-5)38(45)47-36-34(43)37(44)46-35(36)33(42)32-41/h33,35,41-43H,6-32H2,1-5H3/t33-,35+/m0/s1.
What are the key properties of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] 2,2,3,3-tetrahexyldecanoate?
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] 2,2,3,3-tetrahexyldecanoate has a molecular weight of 667.03 g/mol, XLogP of 10.79, 31 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] 2,2,3,3-tetrahexyldecanoate is sourced from PubChem (CID 10078154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).