(1R,2S,4S)-2-diphenylphosphoryl-1,3,3-trimethylbicyclo[2.2.1]heptane

C22H27OP — CID 46184539

IUPAC(1R,2S,4S)-2-diphenylphosphoryl-1,3,3-trimethylbicyclo[2.2.1]heptane
SMILESCC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27OP/c1-21(2)17-14-15-22(3,16-17)20(21)24(23,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,17,20H,14-16H2,1-3H3/t17-,20+,22+/m0/s1
InChIKeyAUBUTVQNGFNKLO-UCNVEGJOSA-N
MW338.43 g/mol
LogP5.22
Rot. Bonds3

About (1R,2S,4S)-2-diphenylphosphoryl-1,3,3-trimethylbicyclo[2.2.1]heptane

(1R,2S,4S)-2-diphenylphosphoryl-1,3,3-trimethylbicyclo[2.2.1]heptane (PubChem CID 46184539) has the molecular formula C22H27OP and a molecular weight of 338.43 g/mol. Its IUPAC name is (1R,2S,4S)-2-diphenylphosphoryl-1,3,3-trimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2S,4S)-2-diphenylphosphoryl-1,3,3-trimethylbicyclo[2.2.1]heptane
PubChem CID46184539
Molecular FormulaC22H27OP
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Name(1R,2S,4S)-2-diphenylphosphoryl-1,3,3-trimethylbicyclo[2.2.1]heptane
SMILESCC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27OP/c1-21(2)17-14-15-22(3,16-17)20(21)24(23,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,17,20H,14-16H2,1-3H3/t17-,20+,22+/m0/s1
InChIKeyAUBUTVQNGFNKLO-UCNVEGJOSA-N
XLogP5.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.43
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-2-diphenylphosphoryl-1,3,3-trimethylbicyclo[2.2.1]heptane?
The IUPAC name of (1R,2S,4S)-2-diphenylphosphoryl-1,3,3-trimethylbicyclo[2.2.1]heptane (CID 46184539) is (1R,2S,4S)-2-diphenylphosphoryl-1,3,3-trimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2S,4S)-2-diphenylphosphoryl-1,3,3-trimethylbicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2S,4S)-2-diphenylphosphoryl-1,3,3-trimethylbicyclo[2.2.1]heptane is CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,2S,4S)-2-diphenylphosphoryl-1,3,3-trimethylbicyclo[2.2.1]heptane?
The InChIKey is AUBUTVQNGFNKLO-UCNVEGJOSA-N. The full InChI is InChI=1S/C22H27OP/c1-21(2)17-14-15-22(3,16-17)20(21)24(23,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,17,20H,14-16H2,1-3H3/t17-,20+,22+/m0/s1.
What are the key properties of (1R,2S,4S)-2-diphenylphosphoryl-1,3,3-trimethylbicyclo[2.2.1]heptane?
(1R,2S,4S)-2-diphenylphosphoryl-1,3,3-trimethylbicyclo[2.2.1]heptane has a molecular weight of 338.43 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-2-diphenylphosphoryl-1,3,3-trimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 46184539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).