(2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium-3,4-diol

C18H30O4P2+2 — CID 135011433

IUPAC(2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium-3,4-diol
SMILESC[C@H]1[C@@H](O)[C@H](O)[C@H](C)[PH+]1c1ccccc1[PH+]1[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1C
InChIInChI=1S/C18H28O4P2/c1-9-15(19)16(20)10(2)23(9)13-7-5-6-8-14(13)24-11(3)17(21)18(22)12(24)4/h5-12,15-22H,1-4H3/p+2/t9-,10-,11-,12-,15+,16+,17+,18+/m0/s1
InChIKeyMXGLKSVVRYVBHP-AGZRGMKUSA-P
MW372.38 g/mol
LogP0.39
Rot. Bonds2

About (2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium-3,4-diol

(2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium-3,4-diol (PubChem CID 135011433) has the molecular formula C18H30O4P2+2 and a molecular weight of 372.38 g/mol. Its IUPAC name is (2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium-3,4-diol
PubChem CID135011433
Molecular FormulaC18H30O4P2+2
Molecular Weight372.38 g/mol
Exact Mass372.16
IUPAC Name(2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium-3,4-diol
SMILESC[C@H]1[C@@H](O)[C@H](O)[C@H](C)[PH+]1c1ccccc1[PH+]1[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1C
InChIInChI=1S/C18H28O4P2/c1-9-15(19)16(20)10(2)23(9)13-7-5-6-8-14(13)24-11(3)17(21)18(22)12(24)4/h5-12,15-22H,1-4H3/p+2/t9-,10-,11-,12-,15+,16+,17+,18+/m0/s1
InChIKeyMXGLKSVVRYVBHP-AGZRGMKUSA-P
XLogP0.39
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium-3,4-diol?
The IUPAC name of (2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium-3,4-diol (CID 135011433) is (2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium-3,4-diol?
The canonical SMILES for (2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium-3,4-diol is C[C@H]1[C@@H](O)[C@H](O)[C@H](C)[PH+]1c1ccccc1[PH+]1[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1C.
What is the InChIKey of (2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium-3,4-diol?
The InChIKey is MXGLKSVVRYVBHP-AGZRGMKUSA-P. The full InChI is InChI=1S/C18H28O4P2/c1-9-15(19)16(20)10(2)23(9)13-7-5-6-8-14(13)24-11(3)17(21)18(22)12(24)4/h5-12,15-22H,1-4H3/p+2/t9-,10-,11-,12-,15+,16+,17+,18+/m0/s1.
What are the key properties of (2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium-3,4-diol?
(2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium-3,4-diol has a molecular weight of 372.38 g/mol, XLogP of 0.39, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium-3,4-diol is sourced from PubChem (CID 135011433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).