(2S)-4-[(13S)-13-hydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one

C33H62O6 — CID 10099194

IUPAC(2S)-4-[(13S)-13-hydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCC[C@H](O)COCCOC[C@@H](O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O
InChIInChI=1S/C33H62O6/c1-3-4-5-6-7-13-16-19-22-31(34)27-37-24-25-38-28-32(35)23-20-17-14-11-9-8-10-12-15-18-21-30-26-29(2)39-33(30)36/h26,29,31-32,34-35H,3-25,27-28H2,1-2H3/t29-,31-,32-/m0/s1
InChIKeyPRVOOBNOHIXRII-GOBOWQCMSA-N
MW554.85 g/mol
LogP7.83
Rot. Bonds29

About (2S)-4-[(13S)-13-hydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one

(2S)-4-[(13S)-13-hydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one (PubChem CID 10099194) has the molecular formula C33H62O6 and a molecular weight of 554.85 g/mol. Its IUPAC name is (2S)-4-[(13S)-13-hydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(13S)-13-hydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
PubChem CID10099194
Molecular FormulaC33H62O6
Molecular Weight554.85 g/mol
Exact Mass554.45
IUPAC Name(2S)-4-[(13S)-13-hydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCC[C@H](O)COCCOC[C@@H](O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O
InChIInChI=1S/C33H62O6/c1-3-4-5-6-7-13-16-19-22-31(34)27-37-24-25-38-28-32(35)23-20-17-14-11-9-8-10-12-15-18-21-30-26-29(2)39-33(30)36/h26,29,31-32,34-35H,3-25,27-28H2,1-2H3/t29-,31-,32-/m0/s1
InChIKeyPRVOOBNOHIXRII-GOBOWQCMSA-N
XLogP7.83
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.85
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-[(2R,13S)-2,13-dihydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one;(2S)-4-[13-hydroxy-14-[2-(2-hydroxydodecoxy)ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
CID 161488543
(2S)-4-[(15R,16R)-15,16-dihydroxydotriacontyl]-2-methyl-2H-furan-5-one
CID 3083512
(2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-methoxyphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
CID 50942038
(2R)-4-heptyl-2-methyl-2H-furan-5-one
CID 10774282
(2S)-4-hexadecyl-2-methyl-2H-furan-5-one
CID 14188599
(2R)-4-[(8R,13R)-8,13-dihydroxy-13-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 162966511
(2S)-4-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 101218919
(2S)-4-[(17S)-17-hydroxy-17-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2-methyl-2H-furan-5-one
CID 162880099
(2S)-4-[2-hydroxy-8-[2-[2-[2-[2-[7-hydroxy-8-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]octoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-2-methyl-2H-furan-5-one
CID 52952806
(2R)-4-[(13S,15R)-13,15-dihydroxy-15-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one
CID 125037722
(2R)-4-[(13R)-13-[(2S,5S)-5-[(2S,5S)-5-[(1R,6S)-1,6-dihydroxydodecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one
CID 162990660
4-(12,13-dihydroxydotriacont-16-enyl)-2-methyl-2H-furan-5-one
CID 163015609

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(13S)-13-hydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(13S)-13-hydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one (CID 10099194) is (2S)-4-[(13S)-13-hydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(13S)-13-hydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(13S)-13-hydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCC[C@H](O)COCCOC[C@@H](O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O.
What is the InChIKey of (2S)-4-[(13S)-13-hydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one?
The InChIKey is PRVOOBNOHIXRII-GOBOWQCMSA-N. The full InChI is InChI=1S/C33H62O6/c1-3-4-5-6-7-13-16-19-22-31(34)27-37-24-25-38-28-32(35)23-20-17-14-11-9-8-10-12-15-18-21-30-26-29(2)39-33(30)36/h26,29,31-32,34-35H,3-25,27-28H2,1-2H3/t29-,31-,32-/m0/s1.
What are the key properties of (2S)-4-[(13S)-13-hydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(13S)-13-hydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one has a molecular weight of 554.85 g/mol, XLogP of 7.83, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(13S)-13-hydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10099194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).