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

C10H14O5 — CID 163063217

IUPAC(2R,3R,4S,5E,7R,8Z)-3,4,7-trihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
SMILESC[C@H]1OC(=O)/C=C\[C@H](O)/C=C/[C@H](O)[C@H]1O
InChIInChI=1S/C10H14O5/c1-6-10(14)8(12)4-2-7(11)3-5-9(13)15-6/h2-8,10-12,14H,1H3/b4-2+,5-3-/t6-,7-,8+,10+/m1/s1
InChIKeyXVHODQZCEHEBGN-UPVLLSTMSA-N
MW214.22 g/mol
LogP-0.87
Rot. Bonds

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

(2R,3R,4S,5E,7R,8Z)-3,4,7-trihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one (PubChem CID 163063217) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (2R,3R,4S,5E,7R,8Z)-3,4,7-trihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one.

Molecular Properties

Compound Name(2R,3R,4S,5E,7R,8Z)-3,4,7-trihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
PubChem CID163063217
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(2R,3R,4S,5E,7R,8Z)-3,4,7-trihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
SMILESC[C@H]1OC(=O)/C=C\[C@H](O)/C=C/[C@H](O)[C@H]1O
InChIInChI=1S/C10H14O5/c1-6-10(14)8(12)4-2-7(11)3-5-9(13)15-6/h2-8,10-12,14H,1H3/b4-2+,5-3-/t6-,7-,8+,10+/m1/s1
InChIKeyXVHODQZCEHEBGN-UPVLLSTMSA-N
XLogP-0.87
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5E,7R,8Z)-3,4,7-trihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one?
The IUPAC name of (2R,3R,4S,5E,7R,8Z)-3,4,7-trihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one (CID 163063217) is (2R,3R,4S,5E,7R,8Z)-3,4,7-trihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one.
What is the SMILES notation for (2R,3R,4S,5E,7R,8Z)-3,4,7-trihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one?
The canonical SMILES for (2R,3R,4S,5E,7R,8Z)-3,4,7-trihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one is C[C@H]1OC(=O)/C=C\[C@H](O)/C=C/[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5E,7R,8Z)-3,4,7-trihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one?
The InChIKey is XVHODQZCEHEBGN-UPVLLSTMSA-N. The full InChI is InChI=1S/C10H14O5/c1-6-10(14)8(12)4-2-7(11)3-5-9(13)15-6/h2-8,10-12,14H,1H3/b4-2+,5-3-/t6-,7-,8+,10+/m1/s1.
What are the key properties of (2R,3R,4S,5E,7R,8Z)-3,4,7-trihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one?
(2R,3R,4S,5E,7R,8Z)-3,4,7-trihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one has a molecular weight of 214.22 g/mol, XLogP of -0.87, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5E,7R,8Z)-3,4,7-trihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one is sourced from PubChem (CID 163063217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).