(2R,5S,7S,8Z)-7-methoxy-5-(methoxymethoxy)-2-methyl-2,3,4,5,6,7-hexahydrooxecin-10-one

C13H22O5 — CID 25172122

IUPAC(2R,5S,7S,8Z)-7-methoxy-5-(methoxymethoxy)-2-methyl-2,3,4,5,6,7-hexahydrooxecin-10-one
SMILESCOCO[C@H]1CC[C@@H](C)OC(=O)/C=C\[C@@H](OC)C1
InChIInChI=1S/C13H22O5/c1-10-4-5-12(17-9-15-2)8-11(16-3)6-7-13(14)18-10/h6-7,10-12H,4-5,8-9H2,1-3H3/b7-6-/t10-,11-,12+/m1/s1
InChIKeyXYZGIOSVPRTMMK-DFMPJHICSA-N
MW258.31 g/mol
LogP1.66
Rot. Bonds4

About (2R,5S,7S,8Z)-7-methoxy-5-(methoxymethoxy)-2-methyl-2,3,4,5,6,7-hexahydrooxecin-10-one

(2R,5S,7S,8Z)-7-methoxy-5-(methoxymethoxy)-2-methyl-2,3,4,5,6,7-hexahydrooxecin-10-one (PubChem CID 25172122) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (2R,5S,7S,8Z)-7-methoxy-5-(methoxymethoxy)-2-methyl-2,3,4,5,6,7-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2R,5S,7S,8Z)-7-methoxy-5-(methoxymethoxy)-2-methyl-2,3,4,5,6,7-hexahydrooxecin-10-one
PubChem CID25172122
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(2R,5S,7S,8Z)-7-methoxy-5-(methoxymethoxy)-2-methyl-2,3,4,5,6,7-hexahydrooxecin-10-one
SMILESCOCO[C@H]1CC[C@@H](C)OC(=O)/C=C\[C@@H](OC)C1
InChIInChI=1S/C13H22O5/c1-10-4-5-12(17-9-15-2)8-11(16-3)6-7-13(14)18-10/h6-7,10-12H,4-5,8-9H2,1-3H3/b7-6-/t10-,11-,12+/m1/s1
InChIKeyXYZGIOSVPRTMMK-DFMPJHICSA-N
XLogP1.66
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Hpo-daee
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CID 11041360
[(E)-1,1-diacetyloxynon-2-en-4-yl] acetate
CID 24848729
(2R)-2-nonyl-2H-furan-5-one
CID 129383800
(R)-5-Octylfuran-2(5H)-one
CID 6917480
(3E,6R,9E,12S,14R)-12-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
CID 11688193
2-nonyl-2H-furan-5-one
CID 10584584
Dodecen-11-olide
CID 11030736
methyl (E)-9,9-dimethoxynon-2-enoate
CID 11746444
Dodec-2-en-6-olide
CID 18421264

Frequently Asked Questions

What is the IUPAC name of (2R,5S,7S,8Z)-7-methoxy-5-(methoxymethoxy)-2-methyl-2,3,4,5,6,7-hexahydrooxecin-10-one?
The IUPAC name of (2R,5S,7S,8Z)-7-methoxy-5-(methoxymethoxy)-2-methyl-2,3,4,5,6,7-hexahydrooxecin-10-one (CID 25172122) is (2R,5S,7S,8Z)-7-methoxy-5-(methoxymethoxy)-2-methyl-2,3,4,5,6,7-hexahydrooxecin-10-one.
What is the SMILES notation for (2R,5S,7S,8Z)-7-methoxy-5-(methoxymethoxy)-2-methyl-2,3,4,5,6,7-hexahydrooxecin-10-one?
The canonical SMILES for (2R,5S,7S,8Z)-7-methoxy-5-(methoxymethoxy)-2-methyl-2,3,4,5,6,7-hexahydrooxecin-10-one is COCO[C@H]1CC[C@@H](C)OC(=O)/C=C\[C@@H](OC)C1.
What is the InChIKey of (2R,5S,7S,8Z)-7-methoxy-5-(methoxymethoxy)-2-methyl-2,3,4,5,6,7-hexahydrooxecin-10-one?
The InChIKey is XYZGIOSVPRTMMK-DFMPJHICSA-N. The full InChI is InChI=1S/C13H22O5/c1-10-4-5-12(17-9-15-2)8-11(16-3)6-7-13(14)18-10/h6-7,10-12H,4-5,8-9H2,1-3H3/b7-6-/t10-,11-,12+/m1/s1.
What are the key properties of (2R,5S,7S,8Z)-7-methoxy-5-(methoxymethoxy)-2-methyl-2,3,4,5,6,7-hexahydrooxecin-10-one?
(2R,5S,7S,8Z)-7-methoxy-5-(methoxymethoxy)-2-methyl-2,3,4,5,6,7-hexahydrooxecin-10-one has a molecular weight of 258.31 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,7S,8Z)-7-methoxy-5-(methoxymethoxy)-2-methyl-2,3,4,5,6,7-hexahydrooxecin-10-one is sourced from PubChem (CID 25172122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).