2-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]

C11H16O2 — CID 134895236

IUPAC2-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]
SMILESCC1OCC2(CO1)CC1C=CC2C1
InChIInChI=1S/C11H16O2/c1-8-12-6-11(7-13-8)5-9-2-3-10(11)4-9/h2-3,8-10H,4-7H2,1H3
InChIKeyPALMQSONQNUQLO-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.96
Rot. Bonds

About 2-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]

2-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene] (PubChem CID 134895236) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene].

Molecular Properties

Compound Name2-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]
PubChem CID134895236
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]
SMILESCC1OCC2(CO1)CC1C=CC2C1
InChIInChI=1S/C11H16O2/c1-8-12-6-11(7-13-8)5-9-2-3-10(11)4-9/h2-3,8-10H,4-7H2,1H3
InChIKeyPALMQSONQNUQLO-UHFFFAOYSA-N
XLogP1.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Spiro[bicyclo[2.2.1]hept-5-ene-2,5'-[1,3]dioxan]-2'-one
CID 380688
2'-(3-Cyclohexen-1-yl)spiro[bicyclo[2.2.1]hept-5-ene-2,5'-[1,3]dioxane]
CID 107116
(3'aR,4'S,6'aS)-4',5,5-trimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]
CID 71606812
5-Norbornene-2-carboxaldehyde dimethyl acetal
CID 20707338
2'-Bicyclo(2.2.1)hept-5-en-2-ylspiro(bicyclo(2.2.1)hept-5-ene-2,5'-(1,3)dioxane)
CID 107174
1-Methoxy-11-methyl-2-oxaspiro[5.5]undec-9-ene
CID 66600601
2-[(6,6-Dimethyl-2-tricyclo[5.2.1.01,5]dec-8-enyl)methoxy]oxane
CID 14166728
2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane
CID 102013660
[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methanol
CID 134833000
(1'R)-2,2-dimethyl-6'-methylidenespiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]
CID 134857329
2-Propan-2-ylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]
CID 134879078
2,2-Dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]
CID 134895169

Frequently Asked Questions

What is the IUPAC name of 2-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]?
The IUPAC name of 2-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene] (CID 134895236) is 2-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene].
What is the SMILES notation for 2-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]?
The canonical SMILES for 2-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene] is CC1OCC2(CO1)CC1C=CC2C1.
What is the InChIKey of 2-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]?
The InChIKey is PALMQSONQNUQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-8-12-6-11(7-13-8)5-9-2-3-10(11)4-9/h2-3,8-10H,4-7H2,1H3.
What are the key properties of 2-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]?
2-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene] has a molecular weight of 180.25 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene] is sourced from PubChem (CID 134895236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).