[(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate

C32H58O8 — CID 54582082

IUPAC[(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate
SMILESCCCCCCCCCCCCCCC[C@H](C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H]1CC=CC(=O)O1)OC(C)=O
InChIInChI=1S/C32H58O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-30(39-25(2)33)23-28(36)21-26(34)20-27(35)22-29(37)24-31-18-16-19-32(38)40-31/h16,19,26-31,34-37H,3-15,17-18,20-24H2,1-2H3/t26-,27+,28-,29+,30-,31-/m1/s1
InChIKeyJUDSGWKIMNPKNH-ZAKLOLAYSA-N
MW570.81 g/mol
LogP5.67
Rot. Bonds25

About [(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate

[(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate (PubChem CID 54582082) has the molecular formula C32H58O8 and a molecular weight of 570.81 g/mol. Its IUPAC name is [(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate.

Molecular Properties

Compound Name[(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate
PubChem CID54582082
Molecular FormulaC32H58O8
Molecular Weight570.81 g/mol
Exact Mass570.41
IUPAC Name[(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate
SMILESCCCCCCCCCCCCCCC[C@H](C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H]1CC=CC(=O)O1)OC(C)=O
InChIInChI=1S/C32H58O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-30(39-25(2)33)23-28(36)21-26(34)20-27(35)22-29(37)24-31-18-16-19-32(38)40-31/h16,19,26-31,34-37H,3-15,17-18,20-24H2,1-2H3/t26-,27+,28-,29+,30-,31-/m1/s1
InChIKeyJUDSGWKIMNPKNH-ZAKLOLAYSA-N
XLogP5.67
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.81
LogP ≤ 55.67
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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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate?
The IUPAC name of [(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate (CID 54582082) is [(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate.
What is the SMILES notation for [(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate?
The canonical SMILES for [(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate is CCCCCCCCCCCCCCC[C@H](C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H]1CC=CC(=O)O1)OC(C)=O.
What is the InChIKey of [(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate?
The InChIKey is JUDSGWKIMNPKNH-ZAKLOLAYSA-N. The full InChI is InChI=1S/C32H58O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-30(39-25(2)33)23-28(36)21-26(34)20-27(35)22-29(37)24-31-18-16-19-32(38)40-31/h16,19,26-31,34-37H,3-15,17-18,20-24H2,1-2H3/t26-,27+,28-,29+,30-,31-/m1/s1.
What are the key properties of [(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate?
[(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate has a molecular weight of 570.81 g/mol, XLogP of 5.67, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate is sourced from PubChem (CID 54582082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).