(4R,6R)-4-hydroxy-6-[(2R,4S,6S)-2,4,6-trihydroxyhenicosyl]oxan-2-one

C26H50O6 — CID 162864242

IUPAC(4R,6R)-4-hydroxy-6-[(2R,4S,6S)-2,4,6-trihydroxyhenicosyl]oxan-2-one
SMILESCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)C[C@@H](O)C[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C26H50O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(27)16-22(28)17-23(29)18-25-19-24(30)20-26(31)32-25/h21-25,27-30H,2-20H2,1H3/t21-,22-,23+,24+,25+/m0/s1
InChIKeyJZNFIVBUHKHIMV-UBCNIHEASA-N
MW458.68 g/mol
LogP4.79
Rot. Bonds20

About (4R,6R)-4-hydroxy-6-[(2R,4S,6S)-2,4,6-trihydroxyhenicosyl]oxan-2-one

(4R,6R)-4-hydroxy-6-[(2R,4S,6S)-2,4,6-trihydroxyhenicosyl]oxan-2-one (PubChem CID 162864242) has the molecular formula C26H50O6 and a molecular weight of 458.68 g/mol. Its IUPAC name is (4R,6R)-4-hydroxy-6-[(2R,4S,6S)-2,4,6-trihydroxyhenicosyl]oxan-2-one.

Molecular Properties

Compound Name(4R,6R)-4-hydroxy-6-[(2R,4S,6S)-2,4,6-trihydroxyhenicosyl]oxan-2-one
PubChem CID162864242
Molecular FormulaC26H50O6
Molecular Weight458.68 g/mol
Exact Mass458.36
IUPAC Name(4R,6R)-4-hydroxy-6-[(2R,4S,6S)-2,4,6-trihydroxyhenicosyl]oxan-2-one
SMILESCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)C[C@@H](O)C[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C26H50O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(27)16-22(28)17-23(29)18-25-19-24(30)20-26(31)32-25/h21-25,27-30H,2-20H2,1H3/t21-,22-,23+,24+,25+/m0/s1
InChIKeyJZNFIVBUHKHIMV-UBCNIHEASA-N
XLogP4.79
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.68
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,6R)-4-hydroxy-6-[(2R,4S,6S)-2,4,6-trihydroxyhenicosyl]oxan-2-one with MolForge

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Related Compounds

(-)-6-Deoxyerythronolide B
CID 121904
Ethyl 5-hydroxydecanoate
CID 13580494
13-Deethyl-6,12-dideoxy-13-methylerythronolide A
CID 193898
Ethyl 5-hydroxyoctanoate
CID 6432923
3,5-Dihydroxydecanoic acid
CID 44715204
5-Pahsa
CID 72190300
3-((3-Hydroxydecanoyl)oxy)decanoic acid
CID 52921681
Pandangolide 1a
CID 11687387
ZH8Pvv837L
CID 14025537
Tetrahydro-4-hydroxy-6-pentyl-2H-pyran-2-one
CID 538589
3,6-Epoxydecanedioic acid
CID 13220194
2-Tridecanoyloxy-Pentadecanoic Acid
CID 445571

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-4-hydroxy-6-[(2R,4S,6S)-2,4,6-trihydroxyhenicosyl]oxan-2-one?
The IUPAC name of (4R,6R)-4-hydroxy-6-[(2R,4S,6S)-2,4,6-trihydroxyhenicosyl]oxan-2-one (CID 162864242) is (4R,6R)-4-hydroxy-6-[(2R,4S,6S)-2,4,6-trihydroxyhenicosyl]oxan-2-one.
What is the SMILES notation for (4R,6R)-4-hydroxy-6-[(2R,4S,6S)-2,4,6-trihydroxyhenicosyl]oxan-2-one?
The canonical SMILES for (4R,6R)-4-hydroxy-6-[(2R,4S,6S)-2,4,6-trihydroxyhenicosyl]oxan-2-one is CCCCCCCCCCCCCCC[C@H](O)C[C@H](O)C[C@@H](O)C[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of (4R,6R)-4-hydroxy-6-[(2R,4S,6S)-2,4,6-trihydroxyhenicosyl]oxan-2-one?
The InChIKey is JZNFIVBUHKHIMV-UBCNIHEASA-N. The full InChI is InChI=1S/C26H50O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(27)16-22(28)17-23(29)18-25-19-24(30)20-26(31)32-25/h21-25,27-30H,2-20H2,1H3/t21-,22-,23+,24+,25+/m0/s1.
What are the key properties of (4R,6R)-4-hydroxy-6-[(2R,4S,6S)-2,4,6-trihydroxyhenicosyl]oxan-2-one?
(4R,6R)-4-hydroxy-6-[(2R,4S,6S)-2,4,6-trihydroxyhenicosyl]oxan-2-one has a molecular weight of 458.68 g/mol, XLogP of 4.79, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-4-hydroxy-6-[(2R,4S,6S)-2,4,6-trihydroxyhenicosyl]oxan-2-one is sourced from PubChem (CID 162864242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).