(5R)-5-[(1S)-1,2-dihydroxyethyl]-5-dodecanoyl-3,4-dihydroxyfuran-2-one

C18H30O7 — CID 140517159

IUPAC(5R)-5-[(1S)-1,2-dihydroxyethyl]-5-dodecanoyl-3,4-dihydroxyfuran-2-one
SMILESCCCCCCCCCCCC(=O)[C@]1([C@@H](O)CO)OC(=O)C(O)=C1O
InChIInChI=1S/C18H30O7/c1-2-3-4-5-6-7-8-9-10-11-13(20)18(14(21)12-19)16(23)15(22)17(24)25-18/h14,19,21-23H,2-12H2,1H3/t14-,18+/m0/s1
InChIKeyAIWPITPGJRDLLN-KBXCAEBGSA-N
MW358.43 g/mol
LogP2.45
Rot. Bonds13

About (5R)-5-[(1S)-1,2-dihydroxyethyl]-5-dodecanoyl-3,4-dihydroxyfuran-2-one

(5R)-5-[(1S)-1,2-dihydroxyethyl]-5-dodecanoyl-3,4-dihydroxyfuran-2-one (PubChem CID 140517159) has the molecular formula C18H30O7 and a molecular weight of 358.43 g/mol. Its IUPAC name is (5R)-5-[(1S)-1,2-dihydroxyethyl]-5-dodecanoyl-3,4-dihydroxyfuran-2-one.

Molecular Properties

Compound Name(5R)-5-[(1S)-1,2-dihydroxyethyl]-5-dodecanoyl-3,4-dihydroxyfuran-2-one
PubChem CID140517159
Molecular FormulaC18H30O7
Molecular Weight358.43 g/mol
Exact Mass358.20
IUPAC Name(5R)-5-[(1S)-1,2-dihydroxyethyl]-5-dodecanoyl-3,4-dihydroxyfuran-2-one
SMILESCCCCCCCCCCCC(=O)[C@]1([C@@H](O)CO)OC(=O)C(O)=C1O
InChIInChI=1S/C18H30O7/c1-2-3-4-5-6-7-8-9-10-11-13(20)18(14(21)12-19)16(23)15(22)17(24)25-18/h14,19,21-23H,2-12H2,1H3/t14-,18+/m0/s1
InChIKeyAIWPITPGJRDLLN-KBXCAEBGSA-N
XLogP2.45
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.45
H-Bond Donors ≤ 54
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 (5R)-5-[(1S)-1,2-dihydroxyethyl]-5-dodecanoyl-3,4-dihydroxyfuran-2-one?
The IUPAC name of (5R)-5-[(1S)-1,2-dihydroxyethyl]-5-dodecanoyl-3,4-dihydroxyfuran-2-one (CID 140517159) is (5R)-5-[(1S)-1,2-dihydroxyethyl]-5-dodecanoyl-3,4-dihydroxyfuran-2-one.
What is the SMILES notation for (5R)-5-[(1S)-1,2-dihydroxyethyl]-5-dodecanoyl-3,4-dihydroxyfuran-2-one?
The canonical SMILES for (5R)-5-[(1S)-1,2-dihydroxyethyl]-5-dodecanoyl-3,4-dihydroxyfuran-2-one is CCCCCCCCCCCC(=O)[C@]1([C@@H](O)CO)OC(=O)C(O)=C1O.
What is the InChIKey of (5R)-5-[(1S)-1,2-dihydroxyethyl]-5-dodecanoyl-3,4-dihydroxyfuran-2-one?
The InChIKey is AIWPITPGJRDLLN-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H30O7/c1-2-3-4-5-6-7-8-9-10-11-13(20)18(14(21)12-19)16(23)15(22)17(24)25-18/h14,19,21-23H,2-12H2,1H3/t14-,18+/m0/s1.
What are the key properties of (5R)-5-[(1S)-1,2-dihydroxyethyl]-5-dodecanoyl-3,4-dihydroxyfuran-2-one?
(5R)-5-[(1S)-1,2-dihydroxyethyl]-5-dodecanoyl-3,4-dihydroxyfuran-2-one has a molecular weight of 358.43 g/mol, XLogP of 2.45, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1S)-1,2-dihydroxyethyl]-5-dodecanoyl-3,4-dihydroxyfuran-2-one is sourced from PubChem (CID 140517159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).