(2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxyoctoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one

C29H54O7 — CID 50941946

IUPAC(2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxyoctoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCC[C@H](O)COCCOC[C@@H](O)CCCCC(O)CCCCCCCC1=C[C@H](C)OC1=O
InChIInChI=1S/C29H54O7/c1-3-4-5-10-17-27(31)22-34-19-20-35-23-28(32)18-13-12-16-26(30)15-11-8-6-7-9-14-25-21-24(2)36-29(25)33/h21,24,26-28,30-32H,3-20,22-23H2,1-2H3/t24-,26?,27-,28-/m0/s1
InChIKeyPPDWJRZJRDPZSF-OYYPEUDQSA-N
MW514.74 g/mol
LogP5.24
Rot. Bonds25

About (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxyoctoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one

(2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxyoctoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one (PubChem CID 50941946) has the molecular formula C29H54O7 and a molecular weight of 514.74 g/mol. Its IUPAC name is (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxyoctoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxyoctoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
PubChem CID50941946
Molecular FormulaC29H54O7
Molecular Weight514.74 g/mol
Exact Mass514.39
IUPAC Name(2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxyoctoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCC[C@H](O)COCCOC[C@@H](O)CCCCC(O)CCCCCCCC1=C[C@H](C)OC1=O
InChIInChI=1S/C29H54O7/c1-3-4-5-10-17-27(31)22-34-19-20-35-23-28(32)18-13-12-16-26(30)15-11-8-6-7-9-14-25-21-24(2)36-29(25)33/h21,24,26-28,30-32H,3-20,22-23H2,1-2H3/t24-,26?,27-,28-/m0/s1
InChIKeyPPDWJRZJRDPZSF-OYYPEUDQSA-N
XLogP5.24
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.74
LogP ≤ 55.24
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 (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxyoctoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxyoctoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one (CID 50941946) is (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxyoctoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxyoctoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxyoctoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one is CCCCCC[C@H](O)COCCOC[C@@H](O)CCCCC(O)CCCCCCCC1=C[C@H](C)OC1=O.
What is the InChIKey of (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxyoctoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one?
The InChIKey is PPDWJRZJRDPZSF-OYYPEUDQSA-N. The full InChI is InChI=1S/C29H54O7/c1-3-4-5-10-17-27(31)22-34-19-20-35-23-28(32)18-13-12-16-26(30)15-11-8-6-7-9-14-25-21-24(2)36-29(25)33/h21,24,26-28,30-32H,3-20,22-23H2,1-2H3/t24-,26?,27-,28-/m0/s1.
What are the key properties of (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxyoctoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxyoctoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one has a molecular weight of 514.74 g/mol, XLogP of 5.24, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxyoctoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 50941946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).