4-[8-[5-[5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one

C37H66O8 — CID 75069318

IUPAC4-[8-[5-[5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCC(O)C(O)CCCCC1CCC(C2CCC(C(O)CCCCCC(O)CC3=CC(C)OC3=O)O2)O1
InChIInChI=1S/C37H66O8/c1-3-4-5-6-7-8-9-12-18-31(39)32(40)19-15-14-17-30-21-22-35(44-30)36-24-23-34(45-36)33(41)20-13-10-11-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3
InChIKeyCXWUDOBKRFRXAX-UHFFFAOYSA-N
MW638.93 g/mol
LogP6.83
Rot. Bonds25

About 4-[8-[5-[5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one

4-[8-[5-[5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one (PubChem CID 75069318) has the molecular formula C37H66O8 and a molecular weight of 638.93 g/mol. Its IUPAC name is 4-[8-[5-[5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-[8-[5-[5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one
PubChem CID75069318
Molecular FormulaC37H66O8
Molecular Weight638.93 g/mol
Exact Mass638.48
IUPAC Name4-[8-[5-[5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCC(O)C(O)CCCCC1CCC(C2CCC(C(O)CCCCCC(O)CC3=CC(C)OC3=O)O2)O1
InChIInChI=1S/C37H66O8/c1-3-4-5-6-7-8-9-12-18-31(39)32(40)19-15-14-17-30-21-22-35(44-30)36-24-23-34(45-36)33(41)20-13-10-11-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3
InChIKeyCXWUDOBKRFRXAX-UHFFFAOYSA-N
XLogP6.83
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.93
LogP ≤ 56.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-[(2R,8S)-8-[(2S,5S)-5-[(2S,5R)-5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one
CID 102513080
(2S)-4-[(2S)-2-hydroxy-12-[(2S,5R)-5-[(1S,8S,9R)-1,8,9-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one
CID 154497046
(2S)-4-[2-hydroxy-9-[(2S,5R)-5-[(2R,5R)-5-[(1S)-1,4,7-trihydroxypentadecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
CID 163184094
(2R)-4-[(2S)-2-hydroxy-9-[(2S,5S)-5-[(1R,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
CID 162943454
(2S)-2-methyl-4-[(2R,5R,6R)-2,5,6-trihydroxy-11-[(2S,5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2H-furan-5-one
CID 163009920
(2R)-4-[(2S)-2-hydroxy-7-[(2R,5R)-5-[(1S,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one
CID 162976104
(2R)-4-[(2S)-2-hydroxy-6-[(2S,5S)-5-[(1S,4S,5S)-1,4,5-trihydroxyundecyl]oxolan-2-yl]hexyl]-2-methyl-2H-furan-5-one
CID 163050748
(2S)-4-[(2R)-2-hydroxy-7-[(2S,5R)-5-[(1S)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one
CID 46878354
(2R)-4-[(2S,11R)-2,11-dihydroxy-11-[(2R,5S)-5-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
CID 163081270
(2R)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 129379329
(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 25149220
4-[(2S,13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 5459105

Frequently Asked Questions

What is the IUPAC name of 4-[8-[5-[5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one?
The IUPAC name of 4-[8-[5-[5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one (CID 75069318) is 4-[8-[5-[5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-[8-[5-[5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-[8-[5-[5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCC(O)C(O)CCCCC1CCC(C2CCC(C(O)CCCCCC(O)CC3=CC(C)OC3=O)O2)O1.
What is the InChIKey of 4-[8-[5-[5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one?
The InChIKey is CXWUDOBKRFRXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66O8/c1-3-4-5-6-7-8-9-12-18-31(39)32(40)19-15-14-17-30-21-22-35(44-30)36-24-23-34(45-36)33(41)20-13-10-11-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3.
What are the key properties of 4-[8-[5-[5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one?
4-[8-[5-[5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one has a molecular weight of 638.93 g/mol, XLogP of 6.83, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[5-[5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 75069318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).