(2R,4R,5Z,7R,8E)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one

C10H14O4 — CID 99722447

IUPAC(2R,4R,5Z,7R,8E)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
SMILESC[C@@H]1C[C@@H](O)/C=C\[C@@H](O)/C=C/C(=O)O1
InChIInChI=1S/C10H14O4/c1-7-6-9(12)3-2-8(11)4-5-10(13)14-7/h2-5,7-9,11-12H,6H2,1H3/b3-2-,5-4+/t7-,8-,9+/m1/s1
InChIKeyMKPZLFSGCUYQEY-DHKGJWGDSA-N
MW198.22 g/mol
LogP0.16
Rot. Bonds

About (2R,4R,5Z,7R,8E)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one

(2R,4R,5Z,7R,8E)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one (PubChem CID 99722447) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (2R,4R,5Z,7R,8E)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one.

Molecular Properties

Compound Name(2R,4R,5Z,7R,8E)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
PubChem CID99722447
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(2R,4R,5Z,7R,8E)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
SMILESC[C@@H]1C[C@@H](O)/C=C\[C@@H](O)/C=C/C(=O)O1
InChIInChI=1S/C10H14O4/c1-7-6-9(12)3-2-8(11)4-5-10(13)14-7/h2-5,7-9,11-12H,6H2,1H3/b3-2-,5-4+/t7-,8-,9+/m1/s1
InChIKeyMKPZLFSGCUYQEY-DHKGJWGDSA-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

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R,5E,7S,8Z)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
CID 51693582
(2S,4R,5E,7R,8Z)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
CID 11805681
[(2S,4R,7R,8Z)-4-hydroxy-2-methyl-10-oxo-2,3,4,7-tetrahydrooxecin-7-yl] acetate
CID 163188920
(3Z,5S,8R,11Z,13S,16R)-5,13-dihydroxy-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
CID 24871236
(2R,4S,5E,7S)-4,7-dihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 24770096
(2S,4R,5E,7R,8S)-4,7,8-trihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 163094194
(3Z,5R,8R,11Z,14S,16R)-5,14-dihydroxy-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
CID 163012822
(3E,5R,6R,9E,11R,14R)-5,11-dihydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
CID 42644295
(3E,5S,6R,9E,11R,14R)-5,11-dihydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
CID 10469094
(2R,5R,6E,8Z)-5-hydroxy-2-methyl-2,3,4,5-tetrahydrooxecin-10-one
CID 131749935
(3E,5R,6S,19S)-5,6-dihydroxy-19-methyl-1-oxacyclononadec-3-en-2-one
CID 162811668
(2R,5R,6Z,8Z)-5-hydroxy-2-methyl-2,3,4,5-tetrahydrooxecin-10-one
CID 140681812

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5Z,7R,8E)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one?
The IUPAC name of (2R,4R,5Z,7R,8E)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one (CID 99722447) is (2R,4R,5Z,7R,8E)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one.
What is the SMILES notation for (2R,4R,5Z,7R,8E)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one?
The canonical SMILES for (2R,4R,5Z,7R,8E)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one is C[C@@H]1C[C@@H](O)/C=C\[C@@H](O)/C=C/C(=O)O1.
What is the InChIKey of (2R,4R,5Z,7R,8E)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one?
The InChIKey is MKPZLFSGCUYQEY-DHKGJWGDSA-N. The full InChI is InChI=1S/C10H14O4/c1-7-6-9(12)3-2-8(11)4-5-10(13)14-7/h2-5,7-9,11-12H,6H2,1H3/b3-2-,5-4+/t7-,8-,9+/m1/s1.
What are the key properties of (2R,4R,5Z,7R,8E)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one?
(2R,4R,5Z,7R,8E)-4,7-dihydroxy-2-methyl-2,3,4,7-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,5Z,7R,8E)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one is sourced from PubChem (CID 99722447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).