(2R,4S,5E,7S)-7-(methoxymethoxy)-4-(methoxymethyl)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one

C14H24O5 — CID 122548095

IUPAC(2R,4S,5E,7S)-7-(methoxymethoxy)-4-(methoxymethyl)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCOCO[C@@H]1/C=C/[C@@H](COC)C[C@@H](C)OC(=O)CC1
InChIInChI=1S/C14H24O5/c1-11-8-12(9-16-2)4-5-13(18-10-17-3)6-7-14(15)19-11/h4-5,11-13H,6-10H2,1-3H3/b5-4+/t11-,12-,13-/m1/s1
InChIKeyMCTMQDGCMWISDQ-GDNMSKEOSA-N
MW272.34 g/mol
LogP1.91
Rot. Bonds5

About (2R,4S,5E,7S)-7-(methoxymethoxy)-4-(methoxymethyl)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one

(2R,4S,5E,7S)-7-(methoxymethoxy)-4-(methoxymethyl)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one (PubChem CID 122548095) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is (2R,4S,5E,7S)-7-(methoxymethoxy)-4-(methoxymethyl)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2R,4S,5E,7S)-7-(methoxymethoxy)-4-(methoxymethyl)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
PubChem CID122548095
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name(2R,4S,5E,7S)-7-(methoxymethoxy)-4-(methoxymethyl)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCOCO[C@@H]1/C=C/[C@@H](COC)C[C@@H](C)OC(=O)CC1
InChIInChI=1S/C14H24O5/c1-11-8-12(9-16-2)4-5-13(18-10-17-3)6-7-14(15)19-11/h4-5,11-13H,6-10H2,1-3H3/b5-4+/t11-,12-,13-/m1/s1
InChIKeyMCTMQDGCMWISDQ-GDNMSKEOSA-N
XLogP1.91
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5E,7S)-7-(methoxymethoxy)-4-(methoxymethyl)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2R,4S,5E,7S)-7-(methoxymethoxy)-4-(methoxymethyl)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one (CID 122548095) is (2R,4S,5E,7S)-7-(methoxymethoxy)-4-(methoxymethyl)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2R,4S,5E,7S)-7-(methoxymethoxy)-4-(methoxymethyl)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2R,4S,5E,7S)-7-(methoxymethoxy)-4-(methoxymethyl)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one is COCO[C@@H]1/C=C/[C@@H](COC)C[C@@H](C)OC(=O)CC1.
What is the InChIKey of (2R,4S,5E,7S)-7-(methoxymethoxy)-4-(methoxymethyl)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The InChIKey is MCTMQDGCMWISDQ-GDNMSKEOSA-N. The full InChI is InChI=1S/C14H24O5/c1-11-8-12(9-16-2)4-5-13(18-10-17-3)6-7-14(15)19-11/h4-5,11-13H,6-10H2,1-3H3/b5-4+/t11-,12-,13-/m1/s1.
What are the key properties of (2R,4S,5E,7S)-7-(methoxymethoxy)-4-(methoxymethyl)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
(2R,4S,5E,7S)-7-(methoxymethoxy)-4-(methoxymethyl)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one has a molecular weight of 272.34 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5E,7S)-7-(methoxymethoxy)-4-(methoxymethyl)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 122548095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).