2-[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-5,5-dimethyl-1,3-dioxane

C12H18O2 — CID 98200250

IUPAC2-[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-5,5-dimethyl-1,3-dioxane
SMILESCC1(C)COC([C@@H]2[C@@H]3C=CC[C@@H]32)OC1
InChIInChI=1S/C12H18O2/c1-12(2)6-13-11(14-7-12)10-8-4-3-5-9(8)10/h3-4,8-11H,5-7H2,1-2H3/t8-,9+,10-/m1/s1
InChIKeyXHHPFYUDUXGKJQ-KXUCPTDWSA-N
MW194.27 g/mol
LogP2.21
Rot. Bonds1

About 2-[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-5,5-dimethyl-1,3-dioxane

2-[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-5,5-dimethyl-1,3-dioxane (PubChem CID 98200250) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-5,5-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name2-[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-5,5-dimethyl-1,3-dioxane
PubChem CID98200250
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-5,5-dimethyl-1,3-dioxane
SMILESCC1(C)COC([C@@H]2[C@@H]3C=CC[C@@H]32)OC1
InChIInChI=1S/C12H18O2/c1-12(2)6-13-11(14-7-12)10-8-4-3-5-9(8)10/h3-4,8-11H,5-7H2,1-2H3/t8-,9+,10-/m1/s1
InChIKeyXHHPFYUDUXGKJQ-KXUCPTDWSA-N
XLogP2.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-5,5-dimethyl-1,3-dioxane with MolForge

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Related Compounds

4-methyltetracyclo[6.5.0.02,7.09,13]tridec-10-ene
CID 145186062
ethane;4-methyltetracyclo[6.5.0.02,7.09,13]tridec-10-ene
CID 145186061
CID 11141668
CID 11141668
(1R,2R,6R,7S)-tricyclo[5.2.1.02,6]deca-3,8-diene
CID 45356248
(1S,2S,6S,7S)-tricyclo[5.2.1.02,6]deca-3,8-diene
CID 98111802
5,5-dimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]
CID 13247528
tricyclo[5.2.1.02,6]deca-3,8-diene;zirconium
CID 173155873
(2R,4R,5S)-2-[(1S,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-3,4-dimethyl-5-phenyl-1,3-oxazolidine
CID 125034200
platinum(2+);tricyclo[5.2.1.02,6]deca-3,8-diene;dibromide
CID 23454665
8,9-dimethyltricyclo[5.2.1.02,6]dec-3-ene
CID 22949638
ethane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-10-ene
CID 91063776
tricyclo[5.4.0.02,8]undec-9-ene
CID 14143162

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-5,5-dimethyl-1,3-dioxane?
The IUPAC name of 2-[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-5,5-dimethyl-1,3-dioxane (CID 98200250) is 2-[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-5,5-dimethyl-1,3-dioxane.
What is the SMILES notation for 2-[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-5,5-dimethyl-1,3-dioxane?
The canonical SMILES for 2-[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-5,5-dimethyl-1,3-dioxane is CC1(C)COC([C@@H]2[C@@H]3C=CC[C@@H]32)OC1.
What is the InChIKey of 2-[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-5,5-dimethyl-1,3-dioxane?
The InChIKey is XHHPFYUDUXGKJQ-KXUCPTDWSA-N. The full InChI is InChI=1S/C12H18O2/c1-12(2)6-13-11(14-7-12)10-8-4-3-5-9(8)10/h3-4,8-11H,5-7H2,1-2H3/t8-,9+,10-/m1/s1.
What are the key properties of 2-[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-5,5-dimethyl-1,3-dioxane?
2-[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-5,5-dimethyl-1,3-dioxane has a molecular weight of 194.27 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-5,5-dimethyl-1,3-dioxane is sourced from PubChem (CID 98200250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).