(2S)-4-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridec-10-ynyl]-2-methyl-2H-furan-5-one

C39H68O8 — CID 10532431

IUPAC(2S)-4-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridec-10-ynyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@@H](CC#CC[C@H](O)CCCCCCCC2=C[C@H](C)OC2=O)OCOC)O1
InChIInChI=1S/C39H68O8/c1-5-6-7-8-9-10-11-12-16-19-25-35(44-30-42-3)37-27-28-38(47-37)36(45-31-43-4)26-21-20-24-34(40)23-18-15-13-14-17-22-33-29-32(2)46-39(33)41/h29,32,34-38,40H,5-19,22-28,30-31H2,1-4H3/t32-,34+,35+,36+,37+,38+/m0/s1
InChIKeyQCNFDDOKKJWTSC-JRRZWYJGSA-N
MW664.97 g/mol
LogP8.57
Rot. Bonds29

About (2S)-4-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridec-10-ynyl]-2-methyl-2H-furan-5-one

(2S)-4-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridec-10-ynyl]-2-methyl-2H-furan-5-one (PubChem CID 10532431) has the molecular formula C39H68O8 and a molecular weight of 664.97 g/mol. Its IUPAC name is (2S)-4-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridec-10-ynyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridec-10-ynyl]-2-methyl-2H-furan-5-one
PubChem CID10532431
Molecular FormulaC39H68O8
Molecular Weight664.97 g/mol
Exact Mass664.49
IUPAC Name(2S)-4-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridec-10-ynyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@@H](CC#CC[C@H](O)CCCCCCCC2=C[C@H](C)OC2=O)OCOC)O1
InChIInChI=1S/C39H68O8/c1-5-6-7-8-9-10-11-12-16-19-25-35(44-30-42-3)37-27-28-38(47-37)36(45-31-43-4)26-21-20-24-34(40)23-18-15-13-14-17-22-33-29-32(2)46-39(33)41/h29,32,34-38,40H,5-19,22-28,30-31H2,1-4H3/t32-,34+,35+,36+,37+,38+/m0/s1
InChIKeyQCNFDDOKKJWTSC-JRRZWYJGSA-N
XLogP8.57
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.97
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridec-10-ynyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridec-10-ynyl]-2-methyl-2H-furan-5-one (CID 10532431) is (2S)-4-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridec-10-ynyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridec-10-ynyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridec-10-ynyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@@H](CC#CC[C@H](O)CCCCCCCC2=C[C@H](C)OC2=O)OCOC)O1.
What is the InChIKey of (2S)-4-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridec-10-ynyl]-2-methyl-2H-furan-5-one?
The InChIKey is QCNFDDOKKJWTSC-JRRZWYJGSA-N. The full InChI is InChI=1S/C39H68O8/c1-5-6-7-8-9-10-11-12-16-19-25-35(44-30-42-3)37-27-28-38(47-37)36(45-31-43-4)26-21-20-24-34(40)23-18-15-13-14-17-22-33-29-32(2)46-39(33)41/h29,32,34-38,40H,5-19,22-28,30-31H2,1-4H3/t32-,34+,35+,36+,37+,38+/m0/s1.
What are the key properties of (2S)-4-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridec-10-ynyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridec-10-ynyl]-2-methyl-2H-furan-5-one has a molecular weight of 664.97 g/mol, XLogP of 8.57, 29 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(8R,13R)-8-hydroxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridec-10-ynyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10532431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).