(2R,4R,5S,6E,8Z)-4,5-dihydroxy-2-methyl-2,3,4,5-tetrahydrooxecin-10-one

C10H14O4 — CID 23631883

IUPAC(2R,4R,5S,6E,8Z)-4,5-dihydroxy-2-methyl-2,3,4,5-tetrahydrooxecin-10-one
SMILESC[C@@H]1C[C@@H](O)[C@@H](O)/C=C/C=C\C(=O)O1
InChIInChI=1S/C10H14O4/c1-7-6-9(12)8(11)4-2-3-5-10(13)14-7/h2-5,7-9,11-12H,6H2,1H3/b4-2+,5-3-/t7-,8+,9-/m1/s1
InChIKeySAZJFRBQDIBJEF-RENNVBTOSA-N
MW198.22 g/mol
LogP0.16
Rot. Bonds

About (2R,4R,5S,6E,8Z)-4,5-dihydroxy-2-methyl-2,3,4,5-tetrahydrooxecin-10-one

(2R,4R,5S,6E,8Z)-4,5-dihydroxy-2-methyl-2,3,4,5-tetrahydrooxecin-10-one (PubChem CID 23631883) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (2R,4R,5S,6E,8Z)-4,5-dihydroxy-2-methyl-2,3,4,5-tetrahydrooxecin-10-one.

Molecular Properties

Compound Name(2R,4R,5S,6E,8Z)-4,5-dihydroxy-2-methyl-2,3,4,5-tetrahydrooxecin-10-one
PubChem CID23631883
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(2R,4R,5S,6E,8Z)-4,5-dihydroxy-2-methyl-2,3,4,5-tetrahydrooxecin-10-one
SMILESC[C@@H]1C[C@@H](O)[C@@H](O)/C=C/C=C\C(=O)O1
InChIInChI=1S/C10H14O4/c1-7-6-9(12)8(11)4-2-3-5-10(13)14-7/h2-5,7-9,11-12H,6H2,1H3/b4-2+,5-3-/t7-,8+,9-/m1/s1
InChIKeySAZJFRBQDIBJEF-RENNVBTOSA-N
XLogP0.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6E,8Z)-4,5-dihydroxy-2-methyl-2,3,4,5-tetrahydrooxecin-10-one?
The IUPAC name of (2R,4R,5S,6E,8Z)-4,5-dihydroxy-2-methyl-2,3,4,5-tetrahydrooxecin-10-one (CID 23631883) is (2R,4R,5S,6E,8Z)-4,5-dihydroxy-2-methyl-2,3,4,5-tetrahydrooxecin-10-one.
What is the SMILES notation for (2R,4R,5S,6E,8Z)-4,5-dihydroxy-2-methyl-2,3,4,5-tetrahydrooxecin-10-one?
The canonical SMILES for (2R,4R,5S,6E,8Z)-4,5-dihydroxy-2-methyl-2,3,4,5-tetrahydrooxecin-10-one is C[C@@H]1C[C@@H](O)[C@@H](O)/C=C/C=C\C(=O)O1.
What is the InChIKey of (2R,4R,5S,6E,8Z)-4,5-dihydroxy-2-methyl-2,3,4,5-tetrahydrooxecin-10-one?
The InChIKey is SAZJFRBQDIBJEF-RENNVBTOSA-N. The full InChI is InChI=1S/C10H14O4/c1-7-6-9(12)8(11)4-2-3-5-10(13)14-7/h2-5,7-9,11-12H,6H2,1H3/b4-2+,5-3-/t7-,8+,9-/m1/s1.
What are the key properties of (2R,4R,5S,6E,8Z)-4,5-dihydroxy-2-methyl-2,3,4,5-tetrahydrooxecin-10-one?
(2R,4R,5S,6E,8Z)-4,5-dihydroxy-2-methyl-2,3,4,5-tetrahydrooxecin-10-one has a molecular weight of 198.22 g/mol, XLogP of 0.16, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,6E,8Z)-4,5-dihydroxy-2-methyl-2,3,4,5-tetrahydrooxecin-10-one is sourced from PubChem (CID 23631883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).