(1S,4R,7S)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane

C11H18O — CID 162826038

IUPAC(1S,4R,7S)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
SMILESC=C1[C@H]2CC[C@H]([C@@H]2OC)C1(C)C
InChIInChI=1S/C11H18O/c1-7-8-5-6-9(10(8)12-4)11(7,2)3/h8-10H,1,5-6H2,2-4H3/t8-,9-,10-/m1/s1
InChIKeyQTEGODAIQGBLOX-OPRDCNLKSA-N
MW166.26 g/mol
LogP2.62
Rot. Bonds1

About (1S,4R,7S)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane

(1S,4R,7S)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane (PubChem CID 162826038) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (1S,4R,7S)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4R,7S)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
PubChem CID162826038
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(1S,4R,7S)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
SMILESC=C1[C@H]2CC[C@H]([C@@H]2OC)C1(C)C
InChIInChI=1S/C11H18O/c1-7-8-5-6-9(10(8)12-4)11(7,2)3/h8-10H,1,5-6H2,2-4H3/t8-,9-,10-/m1/s1
InChIKeyQTEGODAIQGBLOX-OPRDCNLKSA-N
XLogP2.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane?
The IUPAC name of (1S,4R,7S)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane (CID 162826038) is (1S,4R,7S)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4R,7S)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4R,7S)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane is C=C1[C@H]2CC[C@H]([C@@H]2OC)C1(C)C.
What is the InChIKey of (1S,4R,7S)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane?
The InChIKey is QTEGODAIQGBLOX-OPRDCNLKSA-N. The full InChI is InChI=1S/C11H18O/c1-7-8-5-6-9(10(8)12-4)11(7,2)3/h8-10H,1,5-6H2,2-4H3/t8-,9-,10-/m1/s1.
What are the key properties of (1S,4R,7S)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane?
(1S,4R,7S)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane has a molecular weight of 166.26 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7S)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane is sourced from PubChem (CID 162826038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).