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

C11H14O4 — CID 11735956

IUPAC(1S,5R,6S)-5-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(C)(O)/C=C/C1=C[C@@H](O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C11H14O4/c1-11(2,14)4-3-6-5-7(12)9-10(15-9)8(6)13/h3-5,7,9-10,12,14H,1-2H3/b4-3+/t7-,9+,10-/m1/s1
InChIKeyGBMBXOXGPSTVDC-YFTHNKSASA-N
MW210.23 g/mol
LogP-0.05
Rot. Bonds2

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

(1S,5R,6S)-5-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 11735956) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (1S,5R,6S)-5-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,5R,6S)-5-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID11735956
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(1S,5R,6S)-5-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(C)(O)/C=C/C1=C[C@@H](O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C11H14O4/c1-11(2,14)4-3-6-5-7(12)9-10(15-9)8(6)13/h3-5,7,9-10,12,14H,1-2H3/b4-3+/t7-,9+,10-/m1/s1
InChIKeyGBMBXOXGPSTVDC-YFTHNKSASA-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': '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-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1S,5R,6S)-5-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 11735956) is (1S,5R,6S)-5-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1S,5R,6S)-5-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1S,5R,6S)-5-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one is CC(C)(O)/C=C/C1=C[C@@H](O)[C@@H]2O[C@@H]2C1=O.
What is the InChIKey of (1S,5R,6S)-5-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is GBMBXOXGPSTVDC-YFTHNKSASA-N. The full InChI is InChI=1S/C11H14O4/c1-11(2,14)4-3-6-5-7(12)9-10(15-9)8(6)13/h3-5,7,9-10,12,14H,1-2H3/b4-3+/t7-,9+,10-/m1/s1.
What are the key properties of (1S,5R,6S)-5-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1S,5R,6S)-5-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-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-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 11735956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).