[(2R,3S,6E,8R,9R)-2-[(4S)-4-acetyloxypentyl]-3-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate

C19H30O7 — CID 53307442

IUPAC[(2R,3S,6E,8R,9R)-2-[(4S)-4-acetyloxypentyl]-3-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate
SMILESCC(=O)O[C@@H](C)CCC[C@H]1OC(=O)[C@H](C)[C@H](OC(C)=O)/C=C/CC[C@@H]1O
InChIInChI=1S/C19H30O7/c1-12(24-14(3)20)8-7-11-18-16(22)9-5-6-10-17(25-15(4)21)13(2)19(23)26-18/h6,10,12-13,16-18,22H,5,7-9,11H2,1-4H3/b10-6+/t12-,13+,16-,17+,18+/m0/s1
InChIKeyZIOYEJIHNQOIKS-LYKZPQITSA-N
MW370.44 g/mol
LogP2.30
Rot. Bonds6

About [(2R,3S,6E,8R,9R)-2-[(4S)-4-acetyloxypentyl]-3-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate

[(2R,3S,6E,8R,9R)-2-[(4S)-4-acetyloxypentyl]-3-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate (PubChem CID 53307442) has the molecular formula C19H30O7 and a molecular weight of 370.44 g/mol. Its IUPAC name is [(2R,3S,6E,8R,9R)-2-[(4S)-4-acetyloxypentyl]-3-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,6E,8R,9R)-2-[(4S)-4-acetyloxypentyl]-3-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate
PubChem CID53307442
Molecular FormulaC19H30O7
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Name[(2R,3S,6E,8R,9R)-2-[(4S)-4-acetyloxypentyl]-3-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate
SMILESCC(=O)O[C@@H](C)CCC[C@H]1OC(=O)[C@H](C)[C@H](OC(C)=O)/C=C/CC[C@@H]1O
InChIInChI=1S/C19H30O7/c1-12(24-14(3)20)8-7-11-18-16(22)9-5-6-10-17(25-15(4)21)13(2)19(23)26-18/h6,10,12-13,16-18,22H,5,7-9,11H2,1-4H3/b10-6+/t12-,13+,16-,17+,18+/m0/s1
InChIKeyZIOYEJIHNQOIKS-LYKZPQITSA-N
XLogP2.30
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3S,6E,8R,9R)-2-[(4S)-4-acetyloxypentyl]-3-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6E,8R,9R)-2-[(4S)-4-acetyloxypentyl]-3-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate?
The IUPAC name of [(2R,3S,6E,8R,9R)-2-[(4S)-4-acetyloxypentyl]-3-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate (CID 53307442) is [(2R,3S,6E,8R,9R)-2-[(4S)-4-acetyloxypentyl]-3-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate.
What is the SMILES notation for [(2R,3S,6E,8R,9R)-2-[(4S)-4-acetyloxypentyl]-3-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate?
The canonical SMILES for [(2R,3S,6E,8R,9R)-2-[(4S)-4-acetyloxypentyl]-3-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate is CC(=O)O[C@@H](C)CCC[C@H]1OC(=O)[C@H](C)[C@H](OC(C)=O)/C=C/CC[C@@H]1O.
What is the InChIKey of [(2R,3S,6E,8R,9R)-2-[(4S)-4-acetyloxypentyl]-3-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate?
The InChIKey is ZIOYEJIHNQOIKS-LYKZPQITSA-N. The full InChI is InChI=1S/C19H30O7/c1-12(24-14(3)20)8-7-11-18-16(22)9-5-6-10-17(25-15(4)21)13(2)19(23)26-18/h6,10,12-13,16-18,22H,5,7-9,11H2,1-4H3/b10-6+/t12-,13+,16-,17+,18+/m0/s1.
What are the key properties of [(2R,3S,6E,8R,9R)-2-[(4S)-4-acetyloxypentyl]-3-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate?
[(2R,3S,6E,8R,9R)-2-[(4S)-4-acetyloxypentyl]-3-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate has a molecular weight of 370.44 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6E,8R,9R)-2-[(4S)-4-acetyloxypentyl]-3-hydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl] acetate is sourced from PubChem (CID 53307442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).