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

C16H22O3 — CID 42609854

IUPAC(1S,3E,5S,6S)-5-hydroxy-1-(3-methylbut-2-enyl)-3-(3-methylbut-2-enylidene)-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC(C)=C/C=C1\C[C@H](O)[C@@H]2O[C@]2(CC=C(C)C)C1=O
InChIInChI=1S/C16H22O3/c1-10(2)5-6-12-9-13(17)15-16(19-15,14(12)18)8-7-11(3)4/h5-7,13,15,17H,8-9H2,1-4H3/b12-6+/t13-,15-,16+/m0/s1
InChIKeyXPTXPZUFXASXPQ-KHCQGZIYSA-N
MW262.35 g/mol
LogP2.71
Rot. Bonds3

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

(1S,3E,5S,6S)-5-hydroxy-1-(3-methylbut-2-enyl)-3-(3-methylbut-2-enylidene)-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 42609854) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (1S,3E,5S,6S)-5-hydroxy-1-(3-methylbut-2-enyl)-3-(3-methylbut-2-enylidene)-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1S,3E,5S,6S)-5-hydroxy-1-(3-methylbut-2-enyl)-3-(3-methylbut-2-enylidene)-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID42609854
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(1S,3E,5S,6S)-5-hydroxy-1-(3-methylbut-2-enyl)-3-(3-methylbut-2-enylidene)-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC(C)=C/C=C1\C[C@H](O)[C@@H]2O[C@]2(CC=C(C)C)C1=O
InChIInChI=1S/C16H22O3/c1-10(2)5-6-12-9-13(17)15-16(19-15,14(12)18)8-7-11(3)4/h5-7,13,15,17H,8-9H2,1-4H3/b12-6+/t13-,15-,16+/m0/s1
InChIKeyXPTXPZUFXASXPQ-KHCQGZIYSA-N
XLogP2.71
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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,3E,5S,6S)-5-hydroxy-1-(3-methylbut-2-enyl)-3-(3-methylbut-2-enylidene)-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1S,3E,5S,6S)-5-hydroxy-1-(3-methylbut-2-enyl)-3-(3-methylbut-2-enylidene)-7-oxabicyclo[4.1.0]heptan-2-one (CID 42609854) is (1S,3E,5S,6S)-5-hydroxy-1-(3-methylbut-2-enyl)-3-(3-methylbut-2-enylidene)-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1S,3E,5S,6S)-5-hydroxy-1-(3-methylbut-2-enyl)-3-(3-methylbut-2-enylidene)-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1S,3E,5S,6S)-5-hydroxy-1-(3-methylbut-2-enyl)-3-(3-methylbut-2-enylidene)-7-oxabicyclo[4.1.0]heptan-2-one is CC(C)=C/C=C1\C[C@H](O)[C@@H]2O[C@]2(CC=C(C)C)C1=O.
What is the InChIKey of (1S,3E,5S,6S)-5-hydroxy-1-(3-methylbut-2-enyl)-3-(3-methylbut-2-enylidene)-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is XPTXPZUFXASXPQ-KHCQGZIYSA-N. The full InChI is InChI=1S/C16H22O3/c1-10(2)5-6-12-9-13(17)15-16(19-15,14(12)18)8-7-11(3)4/h5-7,13,15,17H,8-9H2,1-4H3/b12-6+/t13-,15-,16+/m0/s1.
What are the key properties of (1S,3E,5S,6S)-5-hydroxy-1-(3-methylbut-2-enyl)-3-(3-methylbut-2-enylidene)-7-oxabicyclo[4.1.0]heptan-2-one?
(1S,3E,5S,6S)-5-hydroxy-1-(3-methylbut-2-enyl)-3-(3-methylbut-2-enylidene)-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 262.35 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,5S,6S)-5-hydroxy-1-(3-methylbut-2-enyl)-3-(3-methylbut-2-enylidene)-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 42609854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).