[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 16-methylheptadecanoate

C25H48O7 — CID 133065430

IUPAC[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 16-methylheptadecanoate
SMILESCOC1O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H48O7/c1-19(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-21(26)31-18-20-22(27)23(28)24(29)25(30-3)32-20/h19-20,22-25,27-29H,4-18H2,1-3H3/t20-,22-,23+,24-,25?/m1/s1
InChIKeyFQDOYQZLFOUVLE-JUIXOQOVSA-N
MW460.65 g/mol
LogP4.10
Rot. Bonds18

About [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 16-methylheptadecanoate

[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 16-methylheptadecanoate (PubChem CID 133065430) has the molecular formula C25H48O7 and a molecular weight of 460.65 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 16-methylheptadecanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 16-methylheptadecanoate
PubChem CID133065430
Molecular FormulaC25H48O7
Molecular Weight460.65 g/mol
Exact Mass460.34
IUPAC Name[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 16-methylheptadecanoate
SMILESCOC1O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H48O7/c1-19(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-21(26)31-18-20-22(27)23(28)24(29)25(30-3)32-20/h19-20,22-25,27-29H,4-18H2,1-3H3/t20-,22-,23+,24-,25?/m1/s1
InChIKeyFQDOYQZLFOUVLE-JUIXOQOVSA-N
XLogP4.10
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.65
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 16-methylheptadecanoate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 16-methylheptadecanoate (CID 133065430) is [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 16-methylheptadecanoate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 16-methylheptadecanoate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 16-methylheptadecanoate is COC1O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 16-methylheptadecanoate?
The InChIKey is FQDOYQZLFOUVLE-JUIXOQOVSA-N. The full InChI is InChI=1S/C25H48O7/c1-19(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-21(26)31-18-20-22(27)23(28)24(29)25(30-3)32-20/h19-20,22-25,27-29H,4-18H2,1-3H3/t20-,22-,23+,24-,25?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 16-methylheptadecanoate?
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 16-methylheptadecanoate has a molecular weight of 460.65 g/mol, XLogP of 4.10, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 16-methylheptadecanoate is sourced from PubChem (CID 133065430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).