(2S)-4-[(11S)-11-hydroxy-11-[(2S,5R)-5-[(2R,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one

C35H62O6 — CID 44559070

IUPAC(2S)-4-[(11S)-11-hydroxy-11-[(2S,5R)-5-[(2R,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCC[C@@H](O)[C@@H]1CC[C@H]([C@H]2CC[C@@H]([C@@H](O)CCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1
InChIInChI=1S/C35H62O6/c1-3-4-5-6-7-11-14-17-20-29(36)31-22-24-33(40-31)34-25-23-32(41-34)30(37)21-18-15-12-9-8-10-13-16-19-28-26-27(2)39-35(28)38/h26-27,29-34,36-37H,3-25H2,1-2H3/t27-,29+,30-,31-,32-,33+,34+/m0/s1
InChIKeyQAVQPBYIAQGAIO-LRJCJXCVSA-N
MW578.88 g/mol
LogP8.11
Rot. Bonds23

About (2S)-4-[(11S)-11-hydroxy-11-[(2S,5R)-5-[(2R,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one

(2S)-4-[(11S)-11-hydroxy-11-[(2S,5R)-5-[(2R,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one (PubChem CID 44559070) has the molecular formula C35H62O6 and a molecular weight of 578.88 g/mol. Its IUPAC name is (2S)-4-[(11S)-11-hydroxy-11-[(2S,5R)-5-[(2R,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(11S)-11-hydroxy-11-[(2S,5R)-5-[(2R,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
PubChem CID44559070
Molecular FormulaC35H62O6
Molecular Weight578.88 g/mol
Exact Mass578.45
IUPAC Name(2S)-4-[(11S)-11-hydroxy-11-[(2S,5R)-5-[(2R,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCC[C@@H](O)[C@@H]1CC[C@H]([C@H]2CC[C@@H]([C@@H](O)CCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1
InChIInChI=1S/C35H62O6/c1-3-4-5-6-7-11-14-17-20-29(36)31-22-24-33(40-31)34-25-23-32(41-34)30(37)21-18-15-12-9-8-10-13-16-19-28-26-27(2)39-35(28)38/h26-27,29-34,36-37H,3-25H2,1-2H3/t27-,29+,30-,31-,32-,33+,34+/m0/s1
InChIKeyQAVQPBYIAQGAIO-LRJCJXCVSA-N
XLogP8.11
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.88
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-4-[(11S)-11-hydroxy-11-[(2S,5R)-5-[(2R,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(11S)-11-hydroxy-11-[(2S,5R)-5-[(2R,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(11S)-11-hydroxy-11-[(2S,5R)-5-[(2R,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one (CID 44559070) is (2S)-4-[(11S)-11-hydroxy-11-[(2S,5R)-5-[(2R,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(11S)-11-hydroxy-11-[(2S,5R)-5-[(2R,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(11S)-11-hydroxy-11-[(2S,5R)-5-[(2R,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCC[C@@H](O)[C@@H]1CC[C@H]([C@H]2CC[C@@H]([C@@H](O)CCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1.
What is the InChIKey of (2S)-4-[(11S)-11-hydroxy-11-[(2S,5R)-5-[(2R,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one?
The InChIKey is QAVQPBYIAQGAIO-LRJCJXCVSA-N. The full InChI is InChI=1S/C35H62O6/c1-3-4-5-6-7-11-14-17-20-29(36)31-22-24-33(40-31)34-25-23-32(41-34)30(37)21-18-15-12-9-8-10-13-16-19-28-26-27(2)39-35(28)38/h26-27,29-34,36-37H,3-25H2,1-2H3/t27-,29+,30-,31-,32-,33+,34+/m0/s1.
What are the key properties of (2S)-4-[(11S)-11-hydroxy-11-[(2S,5R)-5-[(2R,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(11S)-11-hydroxy-11-[(2S,5R)-5-[(2R,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one has a molecular weight of 578.88 g/mol, XLogP of 8.11, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(11S)-11-hydroxy-11-[(2S,5R)-5-[(2R,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 44559070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).