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

C26H38O2 — CID 6581459

IUPAC(1S,2S,4R)-1,7,7-trimethyl-2-[4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenoxy]bicyclo[2.2.1]heptane
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](Oc1ccc(O[C@H]3C[C@H]4CC[C@@]3(C)C4(C)C)cc1)C2
InChIInChI=1S/C26H38O2/c1-23(2)17-11-13-25(23,5)21(15-17)27-19-7-9-20(10-8-19)28-22-16-18-12-14-26(22,6)24(18,3)4/h7-10,17-18,21-22H,11-16H2,1-6H3/t17-,18+,21+,22-,25-,26+
InChIKeyWNOMWHYUDVIIQR-WAHBRWBSSA-N
MW382.59 g/mol
LogP6.87
Rot. Bonds4

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

(1S,2S,4R)-1,7,7-trimethyl-2-[4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenoxy]bicyclo[2.2.1]heptane (PubChem CID 6581459) has the molecular formula C26H38O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is (1S,2S,4R)-1,7,7-trimethyl-2-[4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenoxy]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2S,4R)-1,7,7-trimethyl-2-[4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenoxy]bicyclo[2.2.1]heptane
PubChem CID6581459
Molecular FormulaC26H38O2
Molecular Weight382.59 g/mol
Exact Mass382.29
IUPAC Name(1S,2S,4R)-1,7,7-trimethyl-2-[4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenoxy]bicyclo[2.2.1]heptane
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](Oc1ccc(O[C@H]3C[C@H]4CC[C@@]3(C)C4(C)C)cc1)C2
InChIInChI=1S/C26H38O2/c1-23(2)17-11-13-25(23,5)21(15-17)27-19-7-9-20(10-8-19)28-22-16-18-12-14-26(22,6)24(18,3)4/h7-10,17-18,21-22H,11-16H2,1-6H3/t17-,18+,21+,22-,25-,26+
InChIKeyWNOMWHYUDVIIQR-WAHBRWBSSA-N
XLogP6.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-1,7,7-trimethyl-2-[4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenoxy]bicyclo[2.2.1]heptane?
The IUPAC name of (1S,2S,4R)-1,7,7-trimethyl-2-[4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenoxy]bicyclo[2.2.1]heptane (CID 6581459) is (1S,2S,4R)-1,7,7-trimethyl-2-[4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenoxy]bicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2S,4R)-1,7,7-trimethyl-2-[4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenoxy]bicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2S,4R)-1,7,7-trimethyl-2-[4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenoxy]bicyclo[2.2.1]heptane is CC1(C)[C@H]2CC[C@@]1(C)[C@H](Oc1ccc(O[C@H]3C[C@H]4CC[C@@]3(C)C4(C)C)cc1)C2.
What is the InChIKey of (1S,2S,4R)-1,7,7-trimethyl-2-[4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenoxy]bicyclo[2.2.1]heptane?
The InChIKey is WNOMWHYUDVIIQR-WAHBRWBSSA-N. The full InChI is InChI=1S/C26H38O2/c1-23(2)17-11-13-25(23,5)21(15-17)27-19-7-9-20(10-8-19)28-22-16-18-12-14-26(22,6)24(18,3)4/h7-10,17-18,21-22H,11-16H2,1-6H3/t17-,18+,21+,22-,25-,26+.
What are the key properties of (1S,2S,4R)-1,7,7-trimethyl-2-[4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenoxy]bicyclo[2.2.1]heptane?
(1S,2S,4R)-1,7,7-trimethyl-2-[4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenoxy]bicyclo[2.2.1]heptane has a molecular weight of 382.59 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-1,7,7-trimethyl-2-[4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenoxy]bicyclo[2.2.1]heptane is sourced from PubChem (CID 6581459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).