[(2R,3S,4S,5S)-4,5-diacetyl-5-acetyloxy-1,2,3-trihydroxy-6-oxonon-8-en-4-yl] acetate

C17H24O10 — CID 57239639

IUPAC[(2R,3S,4S,5S)-4,5-diacetyl-5-acetyloxy-1,2,3-trihydroxy-6-oxonon-8-en-4-yl] acetate
SMILESC=CCC(=O)[C@@](OC(C)=O)(C(C)=O)[C@](OC(C)=O)(C(C)=O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C17H24O10/c1-6-7-14(24)16(9(2)19,26-11(4)21)17(10(3)20,27-12(5)22)15(25)13(23)8-18/h6,13,15,18,23,25H,1,7-8H2,2-5H3/t13-,15+,16+,17+/m1/s1
InChIKeyDPHOJXPIUHNESA-IWCQGFGOSA-N
MW388.37 g/mol
LogP-1.37
Rot. Bonds11

About [(2R,3S,4S,5S)-4,5-diacetyl-5-acetyloxy-1,2,3-trihydroxy-6-oxonon-8-en-4-yl] acetate

[(2R,3S,4S,5S)-4,5-diacetyl-5-acetyloxy-1,2,3-trihydroxy-6-oxonon-8-en-4-yl] acetate (PubChem CID 57239639) has the molecular formula C17H24O10 and a molecular weight of 388.37 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-4,5-diacetyl-5-acetyloxy-1,2,3-trihydroxy-6-oxonon-8-en-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5S)-4,5-diacetyl-5-acetyloxy-1,2,3-trihydroxy-6-oxonon-8-en-4-yl] acetate
PubChem CID57239639
Molecular FormulaC17H24O10
Molecular Weight388.37 g/mol
Exact Mass388.14
IUPAC Name[(2R,3S,4S,5S)-4,5-diacetyl-5-acetyloxy-1,2,3-trihydroxy-6-oxonon-8-en-4-yl] acetate
SMILESC=CCC(=O)[C@@](OC(C)=O)(C(C)=O)[C@](OC(C)=O)(C(C)=O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C17H24O10/c1-6-7-14(24)16(9(2)19,26-11(4)21)17(10(3)20,27-12(5)22)15(25)13(23)8-18/h6,13,15,18,23,25H,1,7-8H2,2-5H3/t13-,15+,16+,17+/m1/s1
InChIKeyDPHOJXPIUHNESA-IWCQGFGOSA-N
XLogP-1.37
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-4,5-diacetyl-5-acetyloxy-1,2,3-trihydroxy-6-oxonon-8-en-4-yl] acetate?
The IUPAC name of [(2R,3S,4S,5S)-4,5-diacetyl-5-acetyloxy-1,2,3-trihydroxy-6-oxonon-8-en-4-yl] acetate (CID 57239639) is [(2R,3S,4S,5S)-4,5-diacetyl-5-acetyloxy-1,2,3-trihydroxy-6-oxonon-8-en-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5S)-4,5-diacetyl-5-acetyloxy-1,2,3-trihydroxy-6-oxonon-8-en-4-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5S)-4,5-diacetyl-5-acetyloxy-1,2,3-trihydroxy-6-oxonon-8-en-4-yl] acetate is C=CCC(=O)[C@@](OC(C)=O)(C(C)=O)[C@](OC(C)=O)(C(C)=O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3S,4S,5S)-4,5-diacetyl-5-acetyloxy-1,2,3-trihydroxy-6-oxonon-8-en-4-yl] acetate?
The InChIKey is DPHOJXPIUHNESA-IWCQGFGOSA-N. The full InChI is InChI=1S/C17H24O10/c1-6-7-14(24)16(9(2)19,26-11(4)21)17(10(3)20,27-12(5)22)15(25)13(23)8-18/h6,13,15,18,23,25H,1,7-8H2,2-5H3/t13-,15+,16+,17+/m1/s1.
What are the key properties of [(2R,3S,4S,5S)-4,5-diacetyl-5-acetyloxy-1,2,3-trihydroxy-6-oxonon-8-en-4-yl] acetate?
[(2R,3S,4S,5S)-4,5-diacetyl-5-acetyloxy-1,2,3-trihydroxy-6-oxonon-8-en-4-yl] acetate has a molecular weight of 388.37 g/mol, XLogP of -1.37, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S)-4,5-diacetyl-5-acetyloxy-1,2,3-trihydroxy-6-oxonon-8-en-4-yl] acetate is sourced from PubChem (CID 57239639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).