(1R,2R,4S,6R)-7,7-dimethyl-2-pent-4-enyl-3-oxatricyclo[4.1.1.02,4]octane

C14H22O — CID 135038751

IUPAC(1R,2R,4S,6R)-7,7-dimethyl-2-pent-4-enyl-3-oxatricyclo[4.1.1.02,4]octane
SMILESC=CCCC[C@]12O[C@H]1C[C@H]1C[C@@H]2C1(C)C
InChIInChI=1S/C14H22O/c1-4-5-6-7-14-11-8-10(13(11,2)3)9-12(14)15-14/h4,10-12H,1,5-9H2,2-3H3/t10-,11-,12+,14-/m1/s1
InChIKeyOMHDLTUNRNXCRY-NRWUCQMLSA-N
MW206.33 g/mol
LogP3.55
Rot. Bonds4

About (1R,2R,4S,6R)-7,7-dimethyl-2-pent-4-enyl-3-oxatricyclo[4.1.1.02,4]octane

(1R,2R,4S,6R)-7,7-dimethyl-2-pent-4-enyl-3-oxatricyclo[4.1.1.02,4]octane (PubChem CID 135038751) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (1R,2R,4S,6R)-7,7-dimethyl-2-pent-4-enyl-3-oxatricyclo[4.1.1.02,4]octane.

Molecular Properties

Compound Name(1R,2R,4S,6R)-7,7-dimethyl-2-pent-4-enyl-3-oxatricyclo[4.1.1.02,4]octane
PubChem CID135038751
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(1R,2R,4S,6R)-7,7-dimethyl-2-pent-4-enyl-3-oxatricyclo[4.1.1.02,4]octane
SMILESC=CCCC[C@]12O[C@H]1C[C@H]1C[C@@H]2C1(C)C
InChIInChI=1S/C14H22O/c1-4-5-6-7-14-11-8-10(13(11,2)3)9-12(14)15-14/h4,10-12H,1,5-9H2,2-3H3/t10-,11-,12+,14-/m1/s1
InChIKeyOMHDLTUNRNXCRY-NRWUCQMLSA-N
XLogP3.55
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,6R)-7,7-dimethyl-2-pent-4-enyl-3-oxatricyclo[4.1.1.02,4]octane?
The IUPAC name of (1R,2R,4S,6R)-7,7-dimethyl-2-pent-4-enyl-3-oxatricyclo[4.1.1.02,4]octane (CID 135038751) is (1R,2R,4S,6R)-7,7-dimethyl-2-pent-4-enyl-3-oxatricyclo[4.1.1.02,4]octane.
What is the SMILES notation for (1R,2R,4S,6R)-7,7-dimethyl-2-pent-4-enyl-3-oxatricyclo[4.1.1.02,4]octane?
The canonical SMILES for (1R,2R,4S,6R)-7,7-dimethyl-2-pent-4-enyl-3-oxatricyclo[4.1.1.02,4]octane is C=CCCC[C@]12O[C@H]1C[C@H]1C[C@@H]2C1(C)C.
What is the InChIKey of (1R,2R,4S,6R)-7,7-dimethyl-2-pent-4-enyl-3-oxatricyclo[4.1.1.02,4]octane?
The InChIKey is OMHDLTUNRNXCRY-NRWUCQMLSA-N. The full InChI is InChI=1S/C14H22O/c1-4-5-6-7-14-11-8-10(13(11,2)3)9-12(14)15-14/h4,10-12H,1,5-9H2,2-3H3/t10-,11-,12+,14-/m1/s1.
What are the key properties of (1R,2R,4S,6R)-7,7-dimethyl-2-pent-4-enyl-3-oxatricyclo[4.1.1.02,4]octane?
(1R,2R,4S,6R)-7,7-dimethyl-2-pent-4-enyl-3-oxatricyclo[4.1.1.02,4]octane has a molecular weight of 206.33 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,6R)-7,7-dimethyl-2-pent-4-enyl-3-oxatricyclo[4.1.1.02,4]octane is sourced from PubChem (CID 135038751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).