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

C17H28O5 — CID 139587148

IUPAC[(2R,3S,6Z,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate
SMILESCCCCC[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C\CC[C@@H]1OC(C)=O
InChIInChI=1S/C17H28O5/c1-4-5-6-10-16-15(21-13(3)18)11-8-7-9-14(19)12(2)17(20)22-16/h7,9,12,14-16,19H,4-6,8,10-11H2,1-3H3/b9-7-/t12-,14-,15+,16-/m1/s1
InChIKeyQHXMFFURBASZNH-OOIOKDSXSA-N
MW312.41 g/mol
LogP2.76
Rot. Bonds5

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

[(2R,3S,6Z,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate (PubChem CID 139587148) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is [(2R,3S,6Z,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,6Z,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate
PubChem CID139587148
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name[(2R,3S,6Z,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate
SMILESCCCCC[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C\CC[C@@H]1OC(C)=O
InChIInChI=1S/C17H28O5/c1-4-5-6-10-16-15(21-13(3)18)11-8-7-9-14(19)12(2)17(20)22-16/h7,9,12,14-16,19H,4-6,8,10-11H2,1-3H3/b9-7-/t12-,14-,15+,16-/m1/s1
InChIKeyQHXMFFURBASZNH-OOIOKDSXSA-N
XLogP2.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(2R,3S,6Z,8R,9R)-3,8-dihydroxy-9-methyl-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 102134456
5-[(2R,3S,6E,8R,9R)-3,8-dihydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentyl acetate
CID 53307523
(2R,6Z,9R)-8-[(4-methoxyphenyl)methoxy]-9-methyl-2-pentyl-3-phenylmethoxy-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 177491474
[(1S,2R)-2-acetyloxycyclohex-3-en-1-yl] acetate
CID 12696434
[(1S,2S)-2-acetyloxycyclohex-3-en-1-yl] acetate
CID 11344622
[(3S,4S)-3-hexyl-2-oxooxan-4-yl] acetate
CID 22853396
(2R,3S,4S,5Z,9S)-3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 139583715
[(3R,4R,6S)-3-hexyl-2-oxo-6-undecyloxan-4-yl] acetate
CID 11090576
4-butyl-3-methyloxetan-2-one
CID 173294472
[(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate
CID 10867992
[(13E)-10-formyloxy-4-hydroxy-3,6,16-trimethyl-18-[(1E,3Z)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] acetate
CID 59614497
[(2R,3S,6R)-6-(2-oxobutyl)-2-pentyloxan-3-yl] acetate
CID 56927485

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6Z,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate?
The IUPAC name of [(2R,3S,6Z,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate (CID 139587148) is [(2R,3S,6Z,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate.
What is the SMILES notation for [(2R,3S,6Z,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate?
The canonical SMILES for [(2R,3S,6Z,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate is CCCCC[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C\CC[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,6Z,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate?
The InChIKey is QHXMFFURBASZNH-OOIOKDSXSA-N. The full InChI is InChI=1S/C17H28O5/c1-4-5-6-10-16-15(21-13(3)18)11-8-7-9-14(19)12(2)17(20)22-16/h7,9,12,14-16,19H,4-6,8,10-11H2,1-3H3/b9-7-/t12-,14-,15+,16-/m1/s1.
What are the key properties of [(2R,3S,6Z,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate?
[(2R,3S,6Z,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate has a molecular weight of 312.41 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6Z,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate is sourced from PubChem (CID 139587148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).