6-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]benzo[d][1,3,2]benzodioxaphosphepine

C22H25O3P — CID 134867020

IUPAC6-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]benzo[d][1,3,2]benzodioxaphosphepine
SMILESC[C@H]1C(Op2oc3ccccc3c3ccccc3o2)CC2CC1C2(C)C
InChIInChI=1S/C22H25O3P/c1-14-18-12-15(22(18,2)3)13-21(14)25-26-23-19-10-6-4-8-16(19)17-9-5-7-11-20(17)24-26/h4-11,14-15,18,21H,12-13H2,1-3H3/t14-,15?,18?,21?/m1/s1
InChIKeyWHVZVNDQUFRXFZ-MABWODCRSA-N
MW368.41 g/mol
LogP6.79
Rot. Bonds2

About 6-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]benzo[d][1,3,2]benzodioxaphosphepine

6-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]benzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 134867020) has the molecular formula C22H25O3P and a molecular weight of 368.41 g/mol. Its IUPAC name is 6-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]benzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Name6-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]benzo[d][1,3,2]benzodioxaphosphepine
PubChem CID134867020
Molecular FormulaC22H25O3P
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name6-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]benzo[d][1,3,2]benzodioxaphosphepine
SMILESC[C@H]1C(Op2oc3ccccc3c3ccccc3o2)CC2CC1C2(C)C
InChIInChI=1S/C22H25O3P/c1-14-18-12-15(22(18,2)3)13-21(14)25-26-23-19-10-6-4-8-16(19)17-9-5-7-11-20(17)24-26/h4-11,14-15,18,21H,12-13H2,1-3H3/t14-,15?,18?,21?/m1/s1
InChIKeyWHVZVNDQUFRXFZ-MABWODCRSA-N
XLogP6.79
TPSA35.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.41
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]benzo[d][1,3,2]benzodioxaphosphepine?
The IUPAC name of 6-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]benzo[d][1,3,2]benzodioxaphosphepine (CID 134867020) is 6-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]benzo[d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for 6-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]benzo[d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for 6-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]benzo[d][1,3,2]benzodioxaphosphepine is C[C@H]1C(Op2oc3ccccc3c3ccccc3o2)CC2CC1C2(C)C.
What is the InChIKey of 6-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]benzo[d][1,3,2]benzodioxaphosphepine?
The InChIKey is WHVZVNDQUFRXFZ-MABWODCRSA-N. The full InChI is InChI=1S/C22H25O3P/c1-14-18-12-15(22(18,2)3)13-21(14)25-26-23-19-10-6-4-8-16(19)17-9-5-7-11-20(17)24-26/h4-11,14-15,18,21H,12-13H2,1-3H3/t14-,15?,18?,21?/m1/s1.
What are the key properties of 6-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]benzo[d][1,3,2]benzodioxaphosphepine?
6-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]benzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 368.41 g/mol, XLogP of 6.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]benzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 134867020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).