(1R,2R,3R,5S)-3-cyclohepta-2,4,6-trien-1-yloxy-2,6,6-trimethylbicyclo[3.1.1]heptane

C17H24O — CID 134897024

IUPAC(1R,2R,3R,5S)-3-cyclohepta-2,4,6-trien-1-yloxy-2,6,6-trimethylbicyclo[3.1.1]heptane
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1OC1C=CC=CC=C1)C2(C)C
InChIInChI=1S/C17H24O/c1-12-15-10-13(17(15,2)3)11-16(12)18-14-8-6-4-5-7-9-14/h4-9,12-16H,10-11H2,1-3H3/t12-,13+,15-,16-/m1/s1
InChIKeyLPSKBBHNOUOLRC-OCVGTWLNSA-N
MW244.38 g/mol
LogP4.12
Rot. Bonds2

About (1R,2R,3R,5S)-3-cyclohepta-2,4,6-trien-1-yloxy-2,6,6-trimethylbicyclo[3.1.1]heptane

(1R,2R,3R,5S)-3-cyclohepta-2,4,6-trien-1-yloxy-2,6,6-trimethylbicyclo[3.1.1]heptane (PubChem CID 134897024) has the molecular formula C17H24O and a molecular weight of 244.38 g/mol. Its IUPAC name is (1R,2R,3R,5S)-3-cyclohepta-2,4,6-trien-1-yloxy-2,6,6-trimethylbicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1R,2R,3R,5S)-3-cyclohepta-2,4,6-trien-1-yloxy-2,6,6-trimethylbicyclo[3.1.1]heptane
PubChem CID134897024
Molecular FormulaC17H24O
Molecular Weight244.38 g/mol
Exact Mass244.18
IUPAC Name(1R,2R,3R,5S)-3-cyclohepta-2,4,6-trien-1-yloxy-2,6,6-trimethylbicyclo[3.1.1]heptane
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1OC1C=CC=CC=C1)C2(C)C
InChIInChI=1S/C17H24O/c1-12-15-10-13(17(15,2)3)11-16(12)18-14-8-6-4-5-7-9-14/h4-9,12-16H,10-11H2,1-3H3/t12-,13+,15-,16-/m1/s1
InChIKeyLPSKBBHNOUOLRC-OCVGTWLNSA-N
XLogP4.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5S)-3-cyclohepta-2,4,6-trien-1-yloxy-2,6,6-trimethylbicyclo[3.1.1]heptane?
The IUPAC name of (1R,2R,3R,5S)-3-cyclohepta-2,4,6-trien-1-yloxy-2,6,6-trimethylbicyclo[3.1.1]heptane (CID 134897024) is (1R,2R,3R,5S)-3-cyclohepta-2,4,6-trien-1-yloxy-2,6,6-trimethylbicyclo[3.1.1]heptane.
What is the SMILES notation for (1R,2R,3R,5S)-3-cyclohepta-2,4,6-trien-1-yloxy-2,6,6-trimethylbicyclo[3.1.1]heptane?
The canonical SMILES for (1R,2R,3R,5S)-3-cyclohepta-2,4,6-trien-1-yloxy-2,6,6-trimethylbicyclo[3.1.1]heptane is C[C@@H]1[C@H]2C[C@@H](C[C@H]1OC1C=CC=CC=C1)C2(C)C.
What is the InChIKey of (1R,2R,3R,5S)-3-cyclohepta-2,4,6-trien-1-yloxy-2,6,6-trimethylbicyclo[3.1.1]heptane?
The InChIKey is LPSKBBHNOUOLRC-OCVGTWLNSA-N. The full InChI is InChI=1S/C17H24O/c1-12-15-10-13(17(15,2)3)11-16(12)18-14-8-6-4-5-7-9-14/h4-9,12-16H,10-11H2,1-3H3/t12-,13+,15-,16-/m1/s1.
What are the key properties of (1R,2R,3R,5S)-3-cyclohepta-2,4,6-trien-1-yloxy-2,6,6-trimethylbicyclo[3.1.1]heptane?
(1R,2R,3R,5S)-3-cyclohepta-2,4,6-trien-1-yloxy-2,6,6-trimethylbicyclo[3.1.1]heptane has a molecular weight of 244.38 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5S)-3-cyclohepta-2,4,6-trien-1-yloxy-2,6,6-trimethylbicyclo[3.1.1]heptane is sourced from PubChem (CID 134897024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).