(2S,5S)-2,5-dimethyl-7-[2-[(2S)-2-methyl-7-phosphabicyclo[2.2.1]heptan-7-yl]phenyl]-7-phosphabicyclo[2.2.1]heptane

C21H30P2 — CID 118486235

IUPAC(2S,5S)-2,5-dimethyl-7-[2-[(2S)-2-methyl-7-phosphabicyclo[2.2.1]heptan-7-yl]phenyl]-7-phosphabicyclo[2.2.1]heptane
SMILESC[C@H]1CC2CCC1P2c1ccccc1P1C2C[C@H](C)C1C[C@@H]2C
InChIInChI=1S/C21H30P2/c1-13-10-16-8-9-17(13)22(16)18-6-4-5-7-19(18)23-20-12-15(3)21(23)11-14(20)2/h4-7,13-17,20-21H,8-12H2,1-3H3/t13-,14-,15-,16?,17?,20?,21?,22?,23?/m0/s1
InChIKeyMGPMDKGDMCXHRS-GWVYPIBLSA-N
MW344.42 g/mol
LogP5.29
Rot. Bonds2

About (2S,5S)-2,5-dimethyl-7-[2-[(2S)-2-methyl-7-phosphabicyclo[2.2.1]heptan-7-yl]phenyl]-7-phosphabicyclo[2.2.1]heptane

(2S,5S)-2,5-dimethyl-7-[2-[(2S)-2-methyl-7-phosphabicyclo[2.2.1]heptan-7-yl]phenyl]-7-phosphabicyclo[2.2.1]heptane (PubChem CID 118486235) has the molecular formula C21H30P2 and a molecular weight of 344.42 g/mol. Its IUPAC name is (2S,5S)-2,5-dimethyl-7-[2-[(2S)-2-methyl-7-phosphabicyclo[2.2.1]heptan-7-yl]phenyl]-7-phosphabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(2S,5S)-2,5-dimethyl-7-[2-[(2S)-2-methyl-7-phosphabicyclo[2.2.1]heptan-7-yl]phenyl]-7-phosphabicyclo[2.2.1]heptane
PubChem CID118486235
Molecular FormulaC21H30P2
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name(2S,5S)-2,5-dimethyl-7-[2-[(2S)-2-methyl-7-phosphabicyclo[2.2.1]heptan-7-yl]phenyl]-7-phosphabicyclo[2.2.1]heptane
SMILESC[C@H]1CC2CCC1P2c1ccccc1P1C2C[C@H](C)C1C[C@@H]2C
InChIInChI=1S/C21H30P2/c1-13-10-16-8-9-17(13)22(16)18-6-4-5-7-19(18)23-20-12-15(3)21(23)11-14(20)2/h4-7,13-17,20-21H,8-12H2,1-3H3/t13-,14-,15-,16?,17?,20?,21?,22?,23?/m0/s1
InChIKeyMGPMDKGDMCXHRS-GWVYPIBLSA-N
XLogP5.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.42
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (2S,5S)-2,5-dimethyl-7-[2-[(2S)-2-methyl-7-phosphabicyclo[2.2.1]heptan-7-yl]phenyl]-7-phosphabicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2,5-dimethyl-7-[2-[(2S)-2-methyl-7-phosphabicyclo[2.2.1]heptan-7-yl]phenyl]-7-phosphabicyclo[2.2.1]heptane?
The IUPAC name of (2S,5S)-2,5-dimethyl-7-[2-[(2S)-2-methyl-7-phosphabicyclo[2.2.1]heptan-7-yl]phenyl]-7-phosphabicyclo[2.2.1]heptane (CID 118486235) is (2S,5S)-2,5-dimethyl-7-[2-[(2S)-2-methyl-7-phosphabicyclo[2.2.1]heptan-7-yl]phenyl]-7-phosphabicyclo[2.2.1]heptane.
What is the SMILES notation for (2S,5S)-2,5-dimethyl-7-[2-[(2S)-2-methyl-7-phosphabicyclo[2.2.1]heptan-7-yl]phenyl]-7-phosphabicyclo[2.2.1]heptane?
The canonical SMILES for (2S,5S)-2,5-dimethyl-7-[2-[(2S)-2-methyl-7-phosphabicyclo[2.2.1]heptan-7-yl]phenyl]-7-phosphabicyclo[2.2.1]heptane is C[C@H]1CC2CCC1P2c1ccccc1P1C2C[C@H](C)C1C[C@@H]2C.
What is the InChIKey of (2S,5S)-2,5-dimethyl-7-[2-[(2S)-2-methyl-7-phosphabicyclo[2.2.1]heptan-7-yl]phenyl]-7-phosphabicyclo[2.2.1]heptane?
The InChIKey is MGPMDKGDMCXHRS-GWVYPIBLSA-N. The full InChI is InChI=1S/C21H30P2/c1-13-10-16-8-9-17(13)22(16)18-6-4-5-7-19(18)23-20-12-15(3)21(23)11-14(20)2/h4-7,13-17,20-21H,8-12H2,1-3H3/t13-,14-,15-,16?,17?,20?,21?,22?,23?/m0/s1.
What are the key properties of (2S,5S)-2,5-dimethyl-7-[2-[(2S)-2-methyl-7-phosphabicyclo[2.2.1]heptan-7-yl]phenyl]-7-phosphabicyclo[2.2.1]heptane?
(2S,5S)-2,5-dimethyl-7-[2-[(2S)-2-methyl-7-phosphabicyclo[2.2.1]heptan-7-yl]phenyl]-7-phosphabicyclo[2.2.1]heptane has a molecular weight of 344.42 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2,5-dimethyl-7-[2-[(2S)-2-methyl-7-phosphabicyclo[2.2.1]heptan-7-yl]phenyl]-7-phosphabicyclo[2.2.1]heptane is sourced from PubChem (CID 118486235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).