(2S,4R,5E)-4-hydroxy-2-methyl-2,3,4,7-tetrahydrooxecine-8,10-dione

C10H14O4 — CID 162879923

IUPAC(2S,4R,5E)-4-hydroxy-2-methyl-2,3,4,7-tetrahydrooxecine-8,10-dione
SMILESC[C@H]1C[C@@H](O)/C=C/CC(=O)CC(=O)O1
InChIInChI=1S/C10H14O4/c1-7-5-8(11)3-2-4-9(12)6-10(13)14-7/h2-3,7-8,11H,4-6H2,1H3/b3-2+/t7-,8-/m0/s1
InChIKeyMVKKKYNXENCTKJ-HZIBQTDNSA-N
MW198.22 g/mol
LogP0.59
Rot. Bonds

About (2S,4R,5E)-4-hydroxy-2-methyl-2,3,4,7-tetrahydrooxecine-8,10-dione

(2S,4R,5E)-4-hydroxy-2-methyl-2,3,4,7-tetrahydrooxecine-8,10-dione (PubChem CID 162879923) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (2S,4R,5E)-4-hydroxy-2-methyl-2,3,4,7-tetrahydrooxecine-8,10-dione.

Molecular Properties

Compound Name(2S,4R,5E)-4-hydroxy-2-methyl-2,3,4,7-tetrahydrooxecine-8,10-dione
PubChem CID162879923
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(2S,4R,5E)-4-hydroxy-2-methyl-2,3,4,7-tetrahydrooxecine-8,10-dione
SMILESC[C@H]1C[C@@H](O)/C=C/CC(=O)CC(=O)O1
InChIInChI=1S/C10H14O4/c1-7-5-8(11)3-2-4-9(12)6-10(13)14-7/h2-3,7-8,11H,4-6H2,1H3/b3-2+/t7-,8-/m0/s1
InChIKeyMVKKKYNXENCTKJ-HZIBQTDNSA-N
XLogP0.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Npc186516
CID 6507065
Herbarumin Iii
CID 643678
Stagonolide C
CID 24770096
Xhugxcvnagwncv-varvqhausa-
CID 11194986
Decarestrictine D
CID 6444165
Qbmoxzaunmftmz-fvoaxitgsa-
CID 16046710
4,7-Dihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 162873995
CID 196816
CID 196816
Decarestrictine N
CID 6443670
Decarestrictine O
CID 6443701
(2R,4S,5S,6E,8S)-4,5,8-trihydroxy-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 46895882
4-Hydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 73880862

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5E)-4-hydroxy-2-methyl-2,3,4,7-tetrahydrooxecine-8,10-dione?
The IUPAC name of (2S,4R,5E)-4-hydroxy-2-methyl-2,3,4,7-tetrahydrooxecine-8,10-dione (CID 162879923) is (2S,4R,5E)-4-hydroxy-2-methyl-2,3,4,7-tetrahydrooxecine-8,10-dione.
What is the SMILES notation for (2S,4R,5E)-4-hydroxy-2-methyl-2,3,4,7-tetrahydrooxecine-8,10-dione?
The canonical SMILES for (2S,4R,5E)-4-hydroxy-2-methyl-2,3,4,7-tetrahydrooxecine-8,10-dione is C[C@H]1C[C@@H](O)/C=C/CC(=O)CC(=O)O1.
What is the InChIKey of (2S,4R,5E)-4-hydroxy-2-methyl-2,3,4,7-tetrahydrooxecine-8,10-dione?
The InChIKey is MVKKKYNXENCTKJ-HZIBQTDNSA-N. The full InChI is InChI=1S/C10H14O4/c1-7-5-8(11)3-2-4-9(12)6-10(13)14-7/h2-3,7-8,11H,4-6H2,1H3/b3-2+/t7-,8-/m0/s1.
What are the key properties of (2S,4R,5E)-4-hydroxy-2-methyl-2,3,4,7-tetrahydrooxecine-8,10-dione?
(2S,4R,5E)-4-hydroxy-2-methyl-2,3,4,7-tetrahydrooxecine-8,10-dione has a molecular weight of 198.22 g/mol, XLogP of 0.59, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5E)-4-hydroxy-2-methyl-2,3,4,7-tetrahydrooxecine-8,10-dione is sourced from PubChem (CID 162879923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).