(2S)-4-[(2R,13S)-2-hydroxy-13-(methoxymethoxy)-14-[2-[(2S)-2-(methoxymethoxy)dodecoxy]ethoxy]tetradeca-4,10-diynyl]-2-methyl-2H-furan-5-one

C37H62O9 — CID 10930313

IUPAC(2S)-4-[(2R,13S)-2-hydroxy-13-(methoxymethoxy)-14-[2-[(2S)-2-(methoxymethoxy)dodecoxy]ethoxy]tetradeca-4,10-diynyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCC[C@@H](COCCOC[C@H](CC#CCCCCC#CC[C@@H](O)CC1=C[C@H](C)OC1=O)OCOC)OCOC
InChIInChI=1S/C37H62O9/c1-5-6-7-8-9-13-16-19-22-35(44-30-40-3)28-42-24-25-43-29-36(45-31-41-4)23-20-17-14-11-10-12-15-18-21-34(38)27-33-26-32(2)46-37(33)39/h26,32,34-36,38H,5-14,16,19,21-25,27-31H2,1-4H3/t32-,34+,35-,36-/m0/s1
InChIKeyJOYQIPQIXNFYKD-RKKBZCJMSA-N
MW650.89 g/mol
LogP6.50
Rot. Bonds29

About (2S)-4-[(2R,13S)-2-hydroxy-13-(methoxymethoxy)-14-[2-[(2S)-2-(methoxymethoxy)dodecoxy]ethoxy]tetradeca-4,10-diynyl]-2-methyl-2H-furan-5-one

(2S)-4-[(2R,13S)-2-hydroxy-13-(methoxymethoxy)-14-[2-[(2S)-2-(methoxymethoxy)dodecoxy]ethoxy]tetradeca-4,10-diynyl]-2-methyl-2H-furan-5-one (PubChem CID 10930313) has the molecular formula C37H62O9 and a molecular weight of 650.89 g/mol. Its IUPAC name is (2S)-4-[(2R,13S)-2-hydroxy-13-(methoxymethoxy)-14-[2-[(2S)-2-(methoxymethoxy)dodecoxy]ethoxy]tetradeca-4,10-diynyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(2R,13S)-2-hydroxy-13-(methoxymethoxy)-14-[2-[(2S)-2-(methoxymethoxy)dodecoxy]ethoxy]tetradeca-4,10-diynyl]-2-methyl-2H-furan-5-one
PubChem CID10930313
Molecular FormulaC37H62O9
Molecular Weight650.89 g/mol
Exact Mass650.44
IUPAC Name(2S)-4-[(2R,13S)-2-hydroxy-13-(methoxymethoxy)-14-[2-[(2S)-2-(methoxymethoxy)dodecoxy]ethoxy]tetradeca-4,10-diynyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCC[C@@H](COCCOC[C@H](CC#CCCCCC#CC[C@@H](O)CC1=C[C@H](C)OC1=O)OCOC)OCOC
InChIInChI=1S/C37H62O9/c1-5-6-7-8-9-13-16-19-22-35(44-30-40-3)28-42-24-25-43-29-36(45-31-41-4)23-20-17-14-11-10-12-15-18-21-34(38)27-33-26-32(2)46-37(33)39/h26,32,34-36,38H,5-14,16,19,21-25,27-31H2,1-4H3/t32-,34+,35-,36-/m0/s1
InChIKeyJOYQIPQIXNFYKD-RKKBZCJMSA-N
XLogP6.50
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.89
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

3-(2,8,13,14,17,18-Hexahydroxytriacontyl)-5-methyl-2(5H)-furanone
CID 85270250
2-methyl-4-[(Z)-2,8,16,17-tetrahydroxydotriacont-12-enyl]-2H-uran-5-one
CID 131751882
(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxy-7-(methoxymethoxy)heptyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 44431341
Goniodonin
CID 44559054
donnaienin D
CID 44559075
Longanin
CID 44559076
Parisin
CID 44566775
Coriadienin
CID 44584187
(2S)-4-[(13R,14R,17S,18S)-13-hydroxy-14,17,18-tris(methoxymethoxy)triacontyl]-2-methyl-2H-furan-5-one
CID 44371657
(2S)-2-methyl-4-[(Z,2R,15R,16R)-2,8,15,16-tetrahydroxydotriacont-19-enyl]-2H-furan-5-one
CID 10008859
(2S)-4-[(2R)-14-[(4R,5R)-5-[(Z)-hexadec-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-8-oxotetradecyl]-2-methyl-2H-furan-5-one
CID 10372038
Javoricin Formal
CID 10603759

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2R,13S)-2-hydroxy-13-(methoxymethoxy)-14-[2-[(2S)-2-(methoxymethoxy)dodecoxy]ethoxy]tetradeca-4,10-diynyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(2R,13S)-2-hydroxy-13-(methoxymethoxy)-14-[2-[(2S)-2-(methoxymethoxy)dodecoxy]ethoxy]tetradeca-4,10-diynyl]-2-methyl-2H-furan-5-one (CID 10930313) is (2S)-4-[(2R,13S)-2-hydroxy-13-(methoxymethoxy)-14-[2-[(2S)-2-(methoxymethoxy)dodecoxy]ethoxy]tetradeca-4,10-diynyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(2R,13S)-2-hydroxy-13-(methoxymethoxy)-14-[2-[(2S)-2-(methoxymethoxy)dodecoxy]ethoxy]tetradeca-4,10-diynyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(2R,13S)-2-hydroxy-13-(methoxymethoxy)-14-[2-[(2S)-2-(methoxymethoxy)dodecoxy]ethoxy]tetradeca-4,10-diynyl]-2-methyl-2H-furan-5-one is CCCCCCCCCC[C@@H](COCCOC[C@H](CC#CCCCCC#CC[C@@H](O)CC1=C[C@H](C)OC1=O)OCOC)OCOC.
What is the InChIKey of (2S)-4-[(2R,13S)-2-hydroxy-13-(methoxymethoxy)-14-[2-[(2S)-2-(methoxymethoxy)dodecoxy]ethoxy]tetradeca-4,10-diynyl]-2-methyl-2H-furan-5-one?
The InChIKey is JOYQIPQIXNFYKD-RKKBZCJMSA-N. The full InChI is InChI=1S/C37H62O9/c1-5-6-7-8-9-13-16-19-22-35(44-30-40-3)28-42-24-25-43-29-36(45-31-41-4)23-20-17-14-11-10-12-15-18-21-34(38)27-33-26-32(2)46-37(33)39/h26,32,34-36,38H,5-14,16,19,21-25,27-31H2,1-4H3/t32-,34+,35-,36-/m0/s1.
What are the key properties of (2S)-4-[(2R,13S)-2-hydroxy-13-(methoxymethoxy)-14-[2-[(2S)-2-(methoxymethoxy)dodecoxy]ethoxy]tetradeca-4,10-diynyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(2R,13S)-2-hydroxy-13-(methoxymethoxy)-14-[2-[(2S)-2-(methoxymethoxy)dodecoxy]ethoxy]tetradeca-4,10-diynyl]-2-methyl-2H-furan-5-one has a molecular weight of 650.89 g/mol, XLogP of 6.50, 29 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2R,13S)-2-hydroxy-13-(methoxymethoxy)-14-[2-[(2S)-2-(methoxymethoxy)dodecoxy]ethoxy]tetradeca-4,10-diynyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10930313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).