(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[1-(2-hydroxydecoxy)propan-2-ylperoxy]-2H-furan-5-one

C19H34O9 — CID 87499145

IUPAC(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[1-(2-hydroxydecoxy)propan-2-ylperoxy]-2H-furan-5-one
SMILESCCCCCCCCC(O)COCC(C)OOC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C19H34O9/c1-3-4-5-6-7-8-9-14(21)12-25-11-13(2)27-28-18-16(23)19(24)26-17(18)15(22)10-20/h13-15,17,20-23H,3-12H2,1-2H3/t13?,14?,15-,17+/m0/s1
InChIKeyWBRSDZKIGWVQAL-UMPYDWHISA-N
MW406.47 g/mol
LogP1.50
Rot. Bonds16

About (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[1-(2-hydroxydecoxy)propan-2-ylperoxy]-2H-furan-5-one

(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[1-(2-hydroxydecoxy)propan-2-ylperoxy]-2H-furan-5-one (PubChem CID 87499145) has the molecular formula C19H34O9 and a molecular weight of 406.47 g/mol. Its IUPAC name is (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[1-(2-hydroxydecoxy)propan-2-ylperoxy]-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[1-(2-hydroxydecoxy)propan-2-ylperoxy]-2H-furan-5-one
PubChem CID87499145
Molecular FormulaC19H34O9
Molecular Weight406.47 g/mol
Exact Mass406.22
IUPAC Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[1-(2-hydroxydecoxy)propan-2-ylperoxy]-2H-furan-5-one
SMILESCCCCCCCCC(O)COCC(C)OOC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C19H34O9/c1-3-4-5-6-7-8-9-14(21)12-25-11-13(2)27-28-18-16(23)19(24)26-17(18)15(22)10-20/h13-15,17,20-23H,3-12H2,1-2H3/t13?,14?,15-,17+/m0/s1
InChIKeyWBRSDZKIGWVQAL-UMPYDWHISA-N
XLogP1.50
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[1-(2-hydroxydecoxy)propan-2-ylperoxy]-2H-furan-5-one?
The IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[1-(2-hydroxydecoxy)propan-2-ylperoxy]-2H-furan-5-one (CID 87499145) is (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[1-(2-hydroxydecoxy)propan-2-ylperoxy]-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[1-(2-hydroxydecoxy)propan-2-ylperoxy]-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[1-(2-hydroxydecoxy)propan-2-ylperoxy]-2H-furan-5-one is CCCCCCCCC(O)COCC(C)OOC1=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-3-[1-(2-hydroxydecoxy)propan-2-ylperoxy]-2H-furan-5-one?
The InChIKey is WBRSDZKIGWVQAL-UMPYDWHISA-N. The full InChI is InChI=1S/C19H34O9/c1-3-4-5-6-7-8-9-14(21)12-25-11-13(2)27-28-18-16(23)19(24)26-17(18)15(22)10-20/h13-15,17,20-23H,3-12H2,1-2H3/t13?,14?,15-,17+/m0/s1.
What are the key properties of (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[1-(2-hydroxydecoxy)propan-2-ylperoxy]-2H-furan-5-one?
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[1-(2-hydroxydecoxy)propan-2-ylperoxy]-2H-furan-5-one has a molecular weight of 406.47 g/mol, XLogP of 1.50, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[1-(2-hydroxydecoxy)propan-2-ylperoxy]-2H-furan-5-one is sourced from PubChem (CID 87499145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).