13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1-[(2R,5R)-5-[(2R,5R)-5-nonanoyloxolan-2-yl]oxolan-2-yl]tridecane-1,6-dione

C35H56O7 — CID 11519926

IUPAC13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1-[(2R,5R)-5-[(2R,5R)-5-nonanoyloxolan-2-yl]oxolan-2-yl]tridecane-1,6-dione
SMILESCCCCCCCCC(=O)[C@H]1CC[C@H]([C@H]2CC[C@H](C(=O)CCCCC(=O)CCCCCCCC3=C[C@H](C)OC3=O)O2)O1
InChIInChI=1S/C35H56O7/c1-3-4-5-6-10-13-19-29(37)31-21-23-33(41-31)34-24-22-32(42-34)30(38)20-15-14-18-28(36)17-12-9-7-8-11-16-27-25-26(2)40-35(27)39/h25-26,31-34H,3-24H2,1-2H3/t26-,31+,32+,33+,34+/m0/s1
InChIKeyPXUBYPRATJNSMT-DNXIPZLOSA-N
MW588.83 g/mol
LogP7.70
Rot. Bonds23

About 13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1-[(2R,5R)-5-[(2R,5R)-5-nonanoyloxolan-2-yl]oxolan-2-yl]tridecane-1,6-dione

13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1-[(2R,5R)-5-[(2R,5R)-5-nonanoyloxolan-2-yl]oxolan-2-yl]tridecane-1,6-dione (PubChem CID 11519926) has the molecular formula C35H56O7 and a molecular weight of 588.83 g/mol. Its IUPAC name is 13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1-[(2R,5R)-5-[(2R,5R)-5-nonanoyloxolan-2-yl]oxolan-2-yl]tridecane-1,6-dione.

Molecular Properties

Compound Name13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1-[(2R,5R)-5-[(2R,5R)-5-nonanoyloxolan-2-yl]oxolan-2-yl]tridecane-1,6-dione
PubChem CID11519926
Molecular FormulaC35H56O7
Molecular Weight588.83 g/mol
Exact Mass588.40
IUPAC Name13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1-[(2R,5R)-5-[(2R,5R)-5-nonanoyloxolan-2-yl]oxolan-2-yl]tridecane-1,6-dione
SMILESCCCCCCCCC(=O)[C@H]1CC[C@H]([C@H]2CC[C@H](C(=O)CCCCC(=O)CCCCCCCC3=C[C@H](C)OC3=O)O2)O1
InChIInChI=1S/C35H56O7/c1-3-4-5-6-10-13-19-29(37)31-21-23-33(41-31)34-24-22-32(42-34)30(38)20-15-14-18-28(36)17-12-9-7-8-11-16-27-25-26(2)40-35(27)39/h25-26,31-34H,3-24H2,1-2H3/t26-,31+,32+,33+,34+/m0/s1
InChIKeyPXUBYPRATJNSMT-DNXIPZLOSA-N
XLogP7.70
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.83
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1-[(2R,5R)-5-[(2R,5R)-5-nonanoyloxolan-2-yl]oxolan-2-yl]tridecane-1,6-dione with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one
CID 154496381
(2R)-4-heptyl-2-methyl-2H-furan-5-one
CID 10774282
(2S)-4-hexadecyl-2-methyl-2H-furan-5-one
CID 14188599
(2S)-4-[(10R)-10-hydroxy-10-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]decyl]-2-methyl-2H-furan-5-one
CID 171120673
(2S)-4-[(13R)-13-hydroxy-13-[(2S,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 154496465
(2S)-4-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
CID 10962901
(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
2-hydroxy-4-(4-oxoundecyl)-2H-furan-5-one
CID 19433155
(2S)-4-[(11R)-11-[(2R,5S)-5-[(2S,5S)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-2-methyl-2H-furan-5-one
CID 44559091
(2S)-4-[(13R)-8-amino-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 11671574
(2S)-2-methyl-4-[15-[(2R,3S)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one
CID 101256892
(2S)-4-[(13R)-10,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 10394140

Frequently Asked Questions

What is the IUPAC name of 13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1-[(2R,5R)-5-[(2R,5R)-5-nonanoyloxolan-2-yl]oxolan-2-yl]tridecane-1,6-dione?
The IUPAC name of 13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1-[(2R,5R)-5-[(2R,5R)-5-nonanoyloxolan-2-yl]oxolan-2-yl]tridecane-1,6-dione (CID 11519926) is 13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1-[(2R,5R)-5-[(2R,5R)-5-nonanoyloxolan-2-yl]oxolan-2-yl]tridecane-1,6-dione.
What is the SMILES notation for 13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1-[(2R,5R)-5-[(2R,5R)-5-nonanoyloxolan-2-yl]oxolan-2-yl]tridecane-1,6-dione?
The canonical SMILES for 13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1-[(2R,5R)-5-[(2R,5R)-5-nonanoyloxolan-2-yl]oxolan-2-yl]tridecane-1,6-dione is CCCCCCCCC(=O)[C@H]1CC[C@H]([C@H]2CC[C@H](C(=O)CCCCC(=O)CCCCCCCC3=C[C@H](C)OC3=O)O2)O1.
What is the InChIKey of 13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1-[(2R,5R)-5-[(2R,5R)-5-nonanoyloxolan-2-yl]oxolan-2-yl]tridecane-1,6-dione?
The InChIKey is PXUBYPRATJNSMT-DNXIPZLOSA-N. The full InChI is InChI=1S/C35H56O7/c1-3-4-5-6-10-13-19-29(37)31-21-23-33(41-31)34-24-22-32(42-34)30(38)20-15-14-18-28(36)17-12-9-7-8-11-16-27-25-26(2)40-35(27)39/h25-26,31-34H,3-24H2,1-2H3/t26-,31+,32+,33+,34+/m0/s1.
What are the key properties of 13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1-[(2R,5R)-5-[(2R,5R)-5-nonanoyloxolan-2-yl]oxolan-2-yl]tridecane-1,6-dione?
13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1-[(2R,5R)-5-[(2R,5R)-5-nonanoyloxolan-2-yl]oxolan-2-yl]tridecane-1,6-dione has a molecular weight of 588.83 g/mol, XLogP of 7.70, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1-[(2R,5R)-5-[(2R,5R)-5-nonanoyloxolan-2-yl]oxolan-2-yl]tridecane-1,6-dione is sourced from PubChem (CID 11519926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).