(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(7,8,8-trihexylhexadecan-7-yloxy)oxolane-2,3-dione

C40H76O6 — CID 54102374

IUPAC(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(7,8,8-trihexylhexadecan-7-yloxy)oxolane-2,3-dione
SMILESCCCCCCCCC(CCCCCC)(CCCCCC)C(CCCCCC)(CCCCCC)OC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C40H76O6/c1-6-11-16-21-22-25-30-39(28-23-17-12-7-2,29-24-18-13-8-3)40(31-26-19-14-9-4,32-27-20-15-10-5)46-37-35(43)38(44)45-36(37)34(42)33-41/h34,36-37,41-42H,6-33H2,1-5H3/t34-,36+,37?/m0/s1
InChIKeyNBKLHEJWUKNXQE-WYAHAJSASA-N
MW653.04 g/mol
LogP10.58
Rot. Bonds32

About (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(7,8,8-trihexylhexadecan-7-yloxy)oxolane-2,3-dione

(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(7,8,8-trihexylhexadecan-7-yloxy)oxolane-2,3-dione (PubChem CID 54102374) has the molecular formula C40H76O6 and a molecular weight of 653.04 g/mol. Its IUPAC name is (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(7,8,8-trihexylhexadecan-7-yloxy)oxolane-2,3-dione.

Molecular Properties

Compound Name(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(7,8,8-trihexylhexadecan-7-yloxy)oxolane-2,3-dione
PubChem CID54102374
Molecular FormulaC40H76O6
Molecular Weight653.04 g/mol
Exact Mass652.56
IUPAC Name(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(7,8,8-trihexylhexadecan-7-yloxy)oxolane-2,3-dione
SMILESCCCCCCCCC(CCCCCC)(CCCCCC)C(CCCCCC)(CCCCCC)OC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C40H76O6/c1-6-11-16-21-22-25-30-39(28-23-17-12-7-2,29-24-18-13-8-3)40(31-26-19-14-9-4,32-27-20-15-10-5)46-37-35(43)38(44)45-36(37)34(42)33-41/h34,36-37,41-42H,6-33H2,1-5H3/t34-,36+,37?/m0/s1
InChIKeyNBKLHEJWUKNXQE-WYAHAJSASA-N
XLogP10.58
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.04
LogP ≤ 510.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(7,8,8-trihexylhexadecan-7-yloxy)oxolane-2,3-dione with MolForge

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Related Compounds

(2R,3S,4S)-2-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylic acid
CID 11451615
Cinatrin B
CID 71341380
2-Butoxy-3-butylheptane-1,2,3-tricarboxylic acid
CID 22934486
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hexadecanoate
CID 54067060
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadecanoate
CID 54203448
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] tetradecanoate
CID 54278578
(5S)-5-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-4-hydroxyoxolane-2,3-dione
CID 56623577
(5R)-5-[(1S)-2-dodecoxy-1-hydroxyethyl]-4-hydroxyoxolane-2,3-dione
CID 91294159
[(2S)-2-[(2S)-1-hydroxy-16-methyl-2-(14-methylpentadecanoyloxy)-3-oxoheptadecan-2-yl]-2-(14-methylpentadecanoyl)-4,5-dioxooxolan-3-yl] 14-methylpentadecanoate
CID 91301448
(2S,3R,4R)-2-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylic acid
CID 10452038
(3R,5R)-8-Decyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid
CID 131944
(3R,4R,5S,8R)-8-Decyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid
CID 9999347

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(7,8,8-trihexylhexadecan-7-yloxy)oxolane-2,3-dione?
The IUPAC name of (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(7,8,8-trihexylhexadecan-7-yloxy)oxolane-2,3-dione (CID 54102374) is (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(7,8,8-trihexylhexadecan-7-yloxy)oxolane-2,3-dione.
What is the SMILES notation for (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(7,8,8-trihexylhexadecan-7-yloxy)oxolane-2,3-dione?
The canonical SMILES for (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(7,8,8-trihexylhexadecan-7-yloxy)oxolane-2,3-dione is CCCCCCCCC(CCCCCC)(CCCCCC)C(CCCCCC)(CCCCCC)OC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO.
What is the InChIKey of (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(7,8,8-trihexylhexadecan-7-yloxy)oxolane-2,3-dione?
The InChIKey is NBKLHEJWUKNXQE-WYAHAJSASA-N. The full InChI is InChI=1S/C40H76O6/c1-6-11-16-21-22-25-30-39(28-23-17-12-7-2,29-24-18-13-8-3)40(31-26-19-14-9-4,32-27-20-15-10-5)46-37-35(43)38(44)45-36(37)34(42)33-41/h34,36-37,41-42H,6-33H2,1-5H3/t34-,36+,37?/m0/s1.
What are the key properties of (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(7,8,8-trihexylhexadecan-7-yloxy)oxolane-2,3-dione?
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(7,8,8-trihexylhexadecan-7-yloxy)oxolane-2,3-dione has a molecular weight of 653.04 g/mol, XLogP of 10.58, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(7,8,8-trihexylhexadecan-7-yloxy)oxolane-2,3-dione is sourced from PubChem (CID 54102374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).