(1S,2S,4S)-1,7,7-trimethyl-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]bicyclo[2.2.1]heptane

C20H34O — CID 101328279

IUPAC(1S,2S,4S)-1,7,7-trimethyl-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]bicyclo[2.2.1]heptane
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@@H](O[C@H]1C[C@@H]3CC[C@@]1(C)C3(C)C)C2
InChIInChI=1S/C20H34O/c1-17(2)13-7-9-19(17,5)15(11-13)21-16-12-14-8-10-20(16,6)18(14,3)4/h13-16H,7-12H2,1-6H3/t13-,14-,15-,16-,19+,20+/m0/s1
InChIKeyRJQGBWYRJZOXQG-PSJNWGMYSA-N
MW290.49 g/mol
LogP5.43
Rot. Bonds2

About (1S,2S,4S)-1,7,7-trimethyl-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]bicyclo[2.2.1]heptane

(1S,2S,4S)-1,7,7-trimethyl-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]bicyclo[2.2.1]heptane (PubChem CID 101328279) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is (1S,2S,4S)-1,7,7-trimethyl-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2S,4S)-1,7,7-trimethyl-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]bicyclo[2.2.1]heptane
PubChem CID101328279
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name(1S,2S,4S)-1,7,7-trimethyl-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]bicyclo[2.2.1]heptane
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@@H](O[C@H]1C[C@@H]3CC[C@@]1(C)C3(C)C)C2
InChIInChI=1S/C20H34O/c1-17(2)13-7-9-19(17,5)15(11-13)21-16-12-14-8-10-20(16,6)18(14,3)4/h13-16H,7-12H2,1-6H3/t13-,14-,15-,16-,19+,20+/m0/s1
InChIKeyRJQGBWYRJZOXQG-PSJNWGMYSA-N
XLogP5.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,2S,4S)-1,7,7-trimethyl-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]bicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-1,7,7-trimethyl-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]bicyclo[2.2.1]heptane?
The IUPAC name of (1S,2S,4S)-1,7,7-trimethyl-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]bicyclo[2.2.1]heptane (CID 101328279) is (1S,2S,4S)-1,7,7-trimethyl-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]bicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2S,4S)-1,7,7-trimethyl-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]bicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2S,4S)-1,7,7-trimethyl-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]bicyclo[2.2.1]heptane is CC1(C)[C@H]2CC[C@]1(C)[C@@H](O[C@H]1C[C@@H]3CC[C@@]1(C)C3(C)C)C2.
What is the InChIKey of (1S,2S,4S)-1,7,7-trimethyl-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]bicyclo[2.2.1]heptane?
The InChIKey is RJQGBWYRJZOXQG-PSJNWGMYSA-N. The full InChI is InChI=1S/C20H34O/c1-17(2)13-7-9-19(17,5)15(11-13)21-16-12-14-8-10-20(16,6)18(14,3)4/h13-16H,7-12H2,1-6H3/t13-,14-,15-,16-,19+,20+/m0/s1.
What are the key properties of (1S,2S,4S)-1,7,7-trimethyl-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]bicyclo[2.2.1]heptane?
(1S,2S,4S)-1,7,7-trimethyl-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]bicyclo[2.2.1]heptane has a molecular weight of 290.49 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-1,7,7-trimethyl-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]bicyclo[2.2.1]heptane is sourced from PubChem (CID 101328279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).