(1S,5R,6S)-5-hydroxy-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one

C11H14O4 — CID 10130519

IUPAC(1S,5R,6S)-5-hydroxy-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(C)=C[C@@H](O)C1=C[C@@H](O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C11H14O4/c1-5(2)3-7(12)6-4-8(13)10-11(15-10)9(6)14/h3-4,7-8,10-13H,1-2H3/t7-,8-,10+,11-/m1/s1
InChIKeyMBXKEYXHJAZKBP-DEKFOEGESA-N
MW210.23 g/mol
LogP-0.05
Rot. Bonds2

About (1S,5R,6S)-5-hydroxy-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1S,5R,6S)-5-hydroxy-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 10130519) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (1S,5R,6S)-5-hydroxy-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,5R,6S)-5-hydroxy-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID10130519
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(1S,5R,6S)-5-hydroxy-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(C)=C[C@@H](O)C1=C[C@@H](O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C11H14O4/c1-5(2)3-7(12)6-4-8(13)10-11(15-10)9(6)14/h3-4,7-8,10-13H,1-2H3/t7-,8-,10+,11-/m1/s1
InChIKeyMBXKEYXHJAZKBP-DEKFOEGESA-N
XLogP-0.05
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-5-hydroxy-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1S,5R,6S)-5-hydroxy-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 10130519) is (1S,5R,6S)-5-hydroxy-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1S,5R,6S)-5-hydroxy-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1S,5R,6S)-5-hydroxy-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one is CC(C)=C[C@@H](O)C1=C[C@@H](O)[C@@H]2O[C@@H]2C1=O.
What is the InChIKey of (1S,5R,6S)-5-hydroxy-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is MBXKEYXHJAZKBP-DEKFOEGESA-N. The full InChI is InChI=1S/C11H14O4/c1-5(2)3-7(12)6-4-8(13)10-11(15-10)9(6)14/h3-4,7-8,10-13H,1-2H3/t7-,8-,10+,11-/m1/s1.
What are the key properties of (1S,5R,6S)-5-hydroxy-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1S,5R,6S)-5-hydroxy-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 210.23 g/mol, XLogP of -0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-5-hydroxy-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 10130519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).