(1S,2S,5S,6R)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol

C11H12O3 — CID 11344528

IUPAC(1S,2S,5S,6R)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILESC=C(C)C#CC1=C[C@H](O)[C@H]2O[C@H]2[C@H]1O
InChIInChI=1S/C11H12O3/c1-6(2)3-4-7-5-8(12)10-11(14-10)9(7)13/h5,8-13H,1H2,2H3/t8-,9-,10+,11-/m0/s1
InChIKeyKPEYCTJGQFOOBS-MMWGEVLESA-N
MW192.21 g/mol
LogP-0.00
Rot. Bonds

About (1S,2S,5S,6R)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol

(1S,2S,5S,6R)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (PubChem CID 11344528) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (1S,2S,5S,6R)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol.

Molecular Properties

Compound Name(1S,2S,5S,6R)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
PubChem CID11344528
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(1S,2S,5S,6R)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILESC=C(C)C#CC1=C[C@H](O)[C@H]2O[C@H]2[C@H]1O
InChIInChI=1S/C11H12O3/c1-6(2)3-4-7-5-8(12)10-11(14-10)9(7)13/h5,8-13H,1H2,2H3/t8-,9-,10+,11-/m0/s1
InChIKeyKPEYCTJGQFOOBS-MMWGEVLESA-N
XLogP-0.00
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,5S,6R)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol with MolForge

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Related Compounds

Asperpentyn
CID 11480953
(1S,2R,5S,6R)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
CID 10898814
Phomentrioloxin
CID 57509292
Pestynol
CID 139590070
(1R,2S,5R,6S)-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
CID 44343776
3-Methoxy-6-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-5-ene-1,2,4-triol
CID 76551281
Biscognienyne B
CID 132942887
Pestaloficiol W
CID 132969607
Biscognienyne D
CID 170989647
Biscognienyne E
CID 170989648
Speciosin C
CID 44255328
Speciosin F
CID 44255331

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6R)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The IUPAC name of (1S,2S,5S,6R)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (CID 11344528) is (1S,2S,5S,6R)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol.
What is the SMILES notation for (1S,2S,5S,6R)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The canonical SMILES for (1S,2S,5S,6R)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol is C=C(C)C#CC1=C[C@H](O)[C@H]2O[C@H]2[C@H]1O.
What is the InChIKey of (1S,2S,5S,6R)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The InChIKey is KPEYCTJGQFOOBS-MMWGEVLESA-N. The full InChI is InChI=1S/C11H12O3/c1-6(2)3-4-7-5-8(12)10-11(14-10)9(7)13/h5,8-13H,1H2,2H3/t8-,9-,10+,11-/m0/s1.
What are the key properties of (1S,2S,5S,6R)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
(1S,2S,5S,6R)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol has a molecular weight of 192.21 g/mol, XLogP of -0.00, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6R)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol is sourced from PubChem (CID 11344528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).