(1R,2S,4Z,6R)-4-(3-methylbut-2-enylidene)-3-methylidene-7-oxabicyclo[4.2.0]octan-2-ol

C13H18O2 — CID 58648477

IUPAC(1R,2S,4Z,6R)-4-(3-methylbut-2-enylidene)-3-methylidene-7-oxabicyclo[4.2.0]octan-2-ol
SMILESC=C1/C(=C\C=C(C)C)C[C@H]2OC[C@@H]2[C@@H]1O
InChIInChI=1S/C13H18O2/c1-8(2)4-5-10-6-12-11(7-15-12)13(14)9(10)3/h4-5,11-14H,3,6-7H2,1-2H3/b10-5-/t11-,12+,13+/m0/s1
InChIKeyQRQRHUQMCBSFJV-BVAVQILBSA-N
MW206.28 g/mol
LogP2.21
Rot. Bonds1

About (1R,2S,4Z,6R)-4-(3-methylbut-2-enylidene)-3-methylidene-7-oxabicyclo[4.2.0]octan-2-ol

(1R,2S,4Z,6R)-4-(3-methylbut-2-enylidene)-3-methylidene-7-oxabicyclo[4.2.0]octan-2-ol (PubChem CID 58648477) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (1R,2S,4Z,6R)-4-(3-methylbut-2-enylidene)-3-methylidene-7-oxabicyclo[4.2.0]octan-2-ol.

Molecular Properties

Compound Name(1R,2S,4Z,6R)-4-(3-methylbut-2-enylidene)-3-methylidene-7-oxabicyclo[4.2.0]octan-2-ol
PubChem CID58648477
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(1R,2S,4Z,6R)-4-(3-methylbut-2-enylidene)-3-methylidene-7-oxabicyclo[4.2.0]octan-2-ol
SMILESC=C1/C(=C\C=C(C)C)C[C@H]2OC[C@@H]2[C@@H]1O
InChIInChI=1S/C13H18O2/c1-8(2)4-5-10-6-12-11(7-15-12)13(14)9(10)3/h4-5,11-14H,3,6-7H2,1-2H3/b10-5-/t11-,12+,13+/m0/s1
InChIKeyQRQRHUQMCBSFJV-BVAVQILBSA-N
XLogP2.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4Z,6R)-4-(3-methylbut-2-enylidene)-3-methylidene-7-oxabicyclo[4.2.0]octan-2-ol?
The IUPAC name of (1R,2S,4Z,6R)-4-(3-methylbut-2-enylidene)-3-methylidene-7-oxabicyclo[4.2.0]octan-2-ol (CID 58648477) is (1R,2S,4Z,6R)-4-(3-methylbut-2-enylidene)-3-methylidene-7-oxabicyclo[4.2.0]octan-2-ol.
What is the SMILES notation for (1R,2S,4Z,6R)-4-(3-methylbut-2-enylidene)-3-methylidene-7-oxabicyclo[4.2.0]octan-2-ol?
The canonical SMILES for (1R,2S,4Z,6R)-4-(3-methylbut-2-enylidene)-3-methylidene-7-oxabicyclo[4.2.0]octan-2-ol is C=C1/C(=C\C=C(C)C)C[C@H]2OC[C@@H]2[C@@H]1O.
What is the InChIKey of (1R,2S,4Z,6R)-4-(3-methylbut-2-enylidene)-3-methylidene-7-oxabicyclo[4.2.0]octan-2-ol?
The InChIKey is QRQRHUQMCBSFJV-BVAVQILBSA-N. The full InChI is InChI=1S/C13H18O2/c1-8(2)4-5-10-6-12-11(7-15-12)13(14)9(10)3/h4-5,11-14H,3,6-7H2,1-2H3/b10-5-/t11-,12+,13+/m0/s1.
What are the key properties of (1R,2S,4Z,6R)-4-(3-methylbut-2-enylidene)-3-methylidene-7-oxabicyclo[4.2.0]octan-2-ol?
(1R,2S,4Z,6R)-4-(3-methylbut-2-enylidene)-3-methylidene-7-oxabicyclo[4.2.0]octan-2-ol has a molecular weight of 206.28 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4Z,6R)-4-(3-methylbut-2-enylidene)-3-methylidene-7-oxabicyclo[4.2.0]octan-2-ol is sourced from PubChem (CID 58648477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).