(2S,4R)-1-[2-[(2R,4S)-2,4-dimethylphosphetan-1-yl]phenyl]-2-[[(2R,3S)-1-[2-[(2S,3R)-2,3-dimethylphosphiran-1-yl]phenyl]-3-methylphosphiran-2-yl]methyl]-2,4-dimethylphosphetane

C30H42P4 — CID 167095524

IUPAC(2S,4R)-1-[2-[(2R,4S)-2,4-dimethylphosphetan-1-yl]phenyl]-2-[[(2R,3S)-1-[2-[(2S,3R)-2,3-dimethylphosphiran-1-yl]phenyl]-3-methylphosphiran-2-yl]methyl]-2,4-dimethylphosphetane
SMILESC[C@@H]1C[C@H](C)P1c1ccccc1P1[C@H](C)C[C@@]1(C)C[C@@H]1[C@H](C)P1c1ccccc1P1[C@H](C)[C@@H]1C
InChIInChI=1S/C30H42P4/c1-19-16-20(2)31(19)27-14-10-11-15-28(27)34-21(3)17-30(34,7)18-29-24(6)33(29)26-13-9-8-12-25(26)32-22(4)23(32)5/h8-15,19-24,29H,16-18H2,1-7H3/t19-,20+,21-,22-,23+,24+,29-,30+,31?,32?,33?,34?/m1/s1
InChIKeyGUXFWAPCQZADIB-AILAVQBISA-N
MW526.56 g/mol
LogP7.50
Rot. Bonds6

About (2S,4R)-1-[2-[(2R,4S)-2,4-dimethylphosphetan-1-yl]phenyl]-2-[[(2R,3S)-1-[2-[(2S,3R)-2,3-dimethylphosphiran-1-yl]phenyl]-3-methylphosphiran-2-yl]methyl]-2,4-dimethylphosphetane

(2S,4R)-1-[2-[(2R,4S)-2,4-dimethylphosphetan-1-yl]phenyl]-2-[[(2R,3S)-1-[2-[(2S,3R)-2,3-dimethylphosphiran-1-yl]phenyl]-3-methylphosphiran-2-yl]methyl]-2,4-dimethylphosphetane (PubChem CID 167095524) has the molecular formula C30H42P4 and a molecular weight of 526.56 g/mol. Its IUPAC name is (2S,4R)-1-[2-[(2R,4S)-2,4-dimethylphosphetan-1-yl]phenyl]-2-[[(2R,3S)-1-[2-[(2S,3R)-2,3-dimethylphosphiran-1-yl]phenyl]-3-methylphosphiran-2-yl]methyl]-2,4-dimethylphosphetane.

Molecular Properties

Compound Name(2S,4R)-1-[2-[(2R,4S)-2,4-dimethylphosphetan-1-yl]phenyl]-2-[[(2R,3S)-1-[2-[(2S,3R)-2,3-dimethylphosphiran-1-yl]phenyl]-3-methylphosphiran-2-yl]methyl]-2,4-dimethylphosphetane
PubChem CID167095524
Molecular FormulaC30H42P4
Molecular Weight526.56 g/mol
Exact Mass526.22
IUPAC Name(2S,4R)-1-[2-[(2R,4S)-2,4-dimethylphosphetan-1-yl]phenyl]-2-[[(2R,3S)-1-[2-[(2S,3R)-2,3-dimethylphosphiran-1-yl]phenyl]-3-methylphosphiran-2-yl]methyl]-2,4-dimethylphosphetane
SMILESC[C@@H]1C[C@H](C)P1c1ccccc1P1[C@H](C)C[C@@]1(C)C[C@@H]1[C@H](C)P1c1ccccc1P1[C@H](C)[C@@H]1C
InChIInChI=1S/C30H42P4/c1-19-16-20(2)31(19)27-14-10-11-15-28(27)34-21(3)17-30(34,7)18-29-24(6)33(29)26-13-9-8-12-25(26)32-22(4)23(32)5/h8-15,19-24,29H,16-18H2,1-7H3/t19-,20+,21-,22-,23+,24+,29-,30+,31?,32?,33?,34?/m1/s1
InChIKeyGUXFWAPCQZADIB-AILAVQBISA-N
XLogP7.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[(2R,4S)-2,4-dimethylphosphetan-1-yl]phenyl]-2-[[(2R,3S)-1-[2-[(2S,3R)-2,3-dimethylphosphiran-1-yl]phenyl]-3-methylphosphiran-2-yl]methyl]-2,4-dimethylphosphetane?
The IUPAC name of (2S,4R)-1-[2-[(2R,4S)-2,4-dimethylphosphetan-1-yl]phenyl]-2-[[(2R,3S)-1-[2-[(2S,3R)-2,3-dimethylphosphiran-1-yl]phenyl]-3-methylphosphiran-2-yl]methyl]-2,4-dimethylphosphetane (CID 167095524) is (2S,4R)-1-[2-[(2R,4S)-2,4-dimethylphosphetan-1-yl]phenyl]-2-[[(2R,3S)-1-[2-[(2S,3R)-2,3-dimethylphosphiran-1-yl]phenyl]-3-methylphosphiran-2-yl]methyl]-2,4-dimethylphosphetane.
What is the SMILES notation for (2S,4R)-1-[2-[(2R,4S)-2,4-dimethylphosphetan-1-yl]phenyl]-2-[[(2R,3S)-1-[2-[(2S,3R)-2,3-dimethylphosphiran-1-yl]phenyl]-3-methylphosphiran-2-yl]methyl]-2,4-dimethylphosphetane?
The canonical SMILES for (2S,4R)-1-[2-[(2R,4S)-2,4-dimethylphosphetan-1-yl]phenyl]-2-[[(2R,3S)-1-[2-[(2S,3R)-2,3-dimethylphosphiran-1-yl]phenyl]-3-methylphosphiran-2-yl]methyl]-2,4-dimethylphosphetane is C[C@@H]1C[C@H](C)P1c1ccccc1P1[C@H](C)C[C@@]1(C)C[C@@H]1[C@H](C)P1c1ccccc1P1[C@H](C)[C@@H]1C.
What is the InChIKey of (2S,4R)-1-[2-[(2R,4S)-2,4-dimethylphosphetan-1-yl]phenyl]-2-[[(2R,3S)-1-[2-[(2S,3R)-2,3-dimethylphosphiran-1-yl]phenyl]-3-methylphosphiran-2-yl]methyl]-2,4-dimethylphosphetane?
The InChIKey is GUXFWAPCQZADIB-AILAVQBISA-N. The full InChI is InChI=1S/C30H42P4/c1-19-16-20(2)31(19)27-14-10-11-15-28(27)34-21(3)17-30(34,7)18-29-24(6)33(29)26-13-9-8-12-25(26)32-22(4)23(32)5/h8-15,19-24,29H,16-18H2,1-7H3/t19-,20+,21-,22-,23+,24+,29-,30+,31?,32?,33?,34?/m1/s1.
What are the key properties of (2S,4R)-1-[2-[(2R,4S)-2,4-dimethylphosphetan-1-yl]phenyl]-2-[[(2R,3S)-1-[2-[(2S,3R)-2,3-dimethylphosphiran-1-yl]phenyl]-3-methylphosphiran-2-yl]methyl]-2,4-dimethylphosphetane?
(2S,4R)-1-[2-[(2R,4S)-2,4-dimethylphosphetan-1-yl]phenyl]-2-[[(2R,3S)-1-[2-[(2S,3R)-2,3-dimethylphosphiran-1-yl]phenyl]-3-methylphosphiran-2-yl]methyl]-2,4-dimethylphosphetane has a molecular weight of 526.56 g/mol, XLogP of 7.50, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[(2R,4S)-2,4-dimethylphosphetan-1-yl]phenyl]-2-[[(2R,3S)-1-[2-[(2S,3R)-2,3-dimethylphosphiran-1-yl]phenyl]-3-methylphosphiran-2-yl]methyl]-2,4-dimethylphosphetane is sourced from PubChem (CID 167095524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).