(1R,2R,4S,5S)-6,6-dimethyl-7-methylidene-3-oxatricyclo[3.2.1.02,4]octane

C10H14O — CID 10534829

IUPAC(1R,2R,4S,5S)-6,6-dimethyl-7-methylidene-3-oxatricyclo[3.2.1.02,4]octane
SMILESC=C1[C@H]2C[C@H]([C@@H]3O[C@@H]32)C1(C)C
InChIInChI=1S/C10H14O/c1-5-6-4-7(10(5,2)3)9-8(6)11-9/h6-9H,1,4H2,2-3H3/t6-,7-,8-,9+/m1/s1
InChIKeyWTOMBLUDHVCLBZ-BGZDPUMWSA-N
MW150.22 g/mol
LogP1.99
Rot. Bonds

About (1R,2R,4S,5S)-6,6-dimethyl-7-methylidene-3-oxatricyclo[3.2.1.02,4]octane

(1R,2R,4S,5S)-6,6-dimethyl-7-methylidene-3-oxatricyclo[3.2.1.02,4]octane (PubChem CID 10534829) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is (1R,2R,4S,5S)-6,6-dimethyl-7-methylidene-3-oxatricyclo[3.2.1.02,4]octane.

Molecular Properties

Compound Name(1R,2R,4S,5S)-6,6-dimethyl-7-methylidene-3-oxatricyclo[3.2.1.02,4]octane
PubChem CID10534829
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name(1R,2R,4S,5S)-6,6-dimethyl-7-methylidene-3-oxatricyclo[3.2.1.02,4]octane
SMILESC=C1[C@H]2C[C@H]([C@@H]3O[C@@H]32)C1(C)C
InChIInChI=1S/C10H14O/c1-5-6-4-7(10(5,2)3)9-8(6)11-9/h6-9H,1,4H2,2-3H3/t6-,7-,8-,9+/m1/s1
InChIKeyWTOMBLUDHVCLBZ-BGZDPUMWSA-N
XLogP1.99
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2R,4S,5S)-6,6-dimethyl-7-methylidene-3-oxatricyclo[3.2.1.02,4]octane with MolForge

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Related Compounds

(1R,2R,4S,5S,6S)-5,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
CID 90470844
2,2-dimethyl-6-(2-methylcyclopropyl)-3-methylidenebicyclo[2.2.1]heptane
CID 123196166
2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;methanol
CID 19065853
5,5,11,11-tetramethyl-3,9-dioxatricyclo[6.3.0.02,6]undecane-4,10-dione
CID 170152284
(1R,8S,9S,11R)-10-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
CID 13467286
(1R,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]octane-6,6,7,7-tetracarbonitrile
CID 99733172
1,2-dimethyl-4-methylidenebicyclo[1.1.1]pentane
CID 123498475
N-[(1S,2R,4R)-5,5-dimethyl-6-methylidene-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide
CID 7057540
N-[(1S,2R,4S)-5,5-dimethyl-6-methylidene-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide
CID 11869161
2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-6-one
CID 6453896
(3aR,4aR,5R,8aS,9aR)-5,8a-dimethyl-3-methylidene-4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-2-one
CID 162926261
(1S,3R,7R,9R,10R,12R,14R)-9,14-dimethyl-4-methylidene-6,11-dioxatetracyclo[7.5.0.03,7.010,12]tetradecane-5,13-dione
CID 101320208

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S)-6,6-dimethyl-7-methylidene-3-oxatricyclo[3.2.1.02,4]octane?
The IUPAC name of (1R,2R,4S,5S)-6,6-dimethyl-7-methylidene-3-oxatricyclo[3.2.1.02,4]octane (CID 10534829) is (1R,2R,4S,5S)-6,6-dimethyl-7-methylidene-3-oxatricyclo[3.2.1.02,4]octane.
What is the SMILES notation for (1R,2R,4S,5S)-6,6-dimethyl-7-methylidene-3-oxatricyclo[3.2.1.02,4]octane?
The canonical SMILES for (1R,2R,4S,5S)-6,6-dimethyl-7-methylidene-3-oxatricyclo[3.2.1.02,4]octane is C=C1[C@H]2C[C@H]([C@@H]3O[C@@H]32)C1(C)C.
What is the InChIKey of (1R,2R,4S,5S)-6,6-dimethyl-7-methylidene-3-oxatricyclo[3.2.1.02,4]octane?
The InChIKey is WTOMBLUDHVCLBZ-BGZDPUMWSA-N. The full InChI is InChI=1S/C10H14O/c1-5-6-4-7(10(5,2)3)9-8(6)11-9/h6-9H,1,4H2,2-3H3/t6-,7-,8-,9+/m1/s1.
What are the key properties of (1R,2R,4S,5S)-6,6-dimethyl-7-methylidene-3-oxatricyclo[3.2.1.02,4]octane?
(1R,2R,4S,5S)-6,6-dimethyl-7-methylidene-3-oxatricyclo[3.2.1.02,4]octane has a molecular weight of 150.22 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S)-6,6-dimethyl-7-methylidene-3-oxatricyclo[3.2.1.02,4]octane is sourced from PubChem (CID 10534829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).