(2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane-3,4-diol;methanesulfonic acid

C20H36O10P2S2 — CID 162233383

IUPAC(2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane-3,4-diol;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.C[C@H]1[C@@H](O)[C@H](O)[C@H](C)P1c1ccccc1P1[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1C
InChIInChI=1S/C18H28O4P2.2CH4O3S/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;2*1-5(2,3)4/h5-12,15-22H,1-4H3;2*1H3,(H,2,3,4)/t9-,10-,11-,12-,15+,16+,17+,18+;;/m0../s1
InChIKeyZVSVKXJXEZGBDU-DOJUIDEBSA-N
MW562.58 g/mol
LogP-0.07
Rot. Bonds2

About (2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane-3,4-diol;methanesulfonic acid

(2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane-3,4-diol;methanesulfonic acid (PubChem CID 162233383) has the molecular formula C20H36O10P2S2 and a molecular weight of 562.58 g/mol. Its IUPAC name is (2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane-3,4-diol;methanesulfonic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane-3,4-diol;methanesulfonic acid
PubChem CID162233383
Molecular FormulaC20H36O10P2S2
Molecular Weight562.58 g/mol
Exact Mass562.12
IUPAC Name(2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane-3,4-diol;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.C[C@H]1[C@@H](O)[C@H](O)[C@H](C)P1c1ccccc1P1[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1C
InChIInChI=1S/C18H28O4P2.2CH4O3S/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;2*1-5(2,3)4/h5-12,15-22H,1-4H3;2*1H3,(H,2,3,4)/t9-,10-,11-,12-,15+,16+,17+,18+;;/m0../s1
InChIKeyZVSVKXJXEZGBDU-DOJUIDEBSA-N
XLogP-0.07
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.58
LogP ≤ 5-0.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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-yl]phenyl]-2,5-dimethylphospholane-3,4-diol;methanesulfonic acid?
The IUPAC name of (2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane-3,4-diol;methanesulfonic acid (CID 162233383) is (2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane-3,4-diol;methanesulfonic acid.
What is the SMILES notation for (2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane-3,4-diol;methanesulfonic acid?
The canonical SMILES for (2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane-3,4-diol;methanesulfonic acid is CS(=O)(=O)O.CS(=O)(=O)O.C[C@H]1[C@@H](O)[C@H](O)[C@H](C)P1c1ccccc1P1[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-yl]phenyl]-2,5-dimethylphospholane-3,4-diol;methanesulfonic acid?
The InChIKey is ZVSVKXJXEZGBDU-DOJUIDEBSA-N. The full InChI is InChI=1S/C18H28O4P2.2CH4O3S/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;2*1-5(2,3)4/h5-12,15-22H,1-4H3;2*1H3,(H,2,3,4)/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-yl]phenyl]-2,5-dimethylphospholane-3,4-diol;methanesulfonic acid?
(2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane-3,4-diol;methanesulfonic acid has a molecular weight of 562.58 g/mol, XLogP of -0.07, 2 rotatable bonds, 6 hydrogen bond donors, and 8 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-yl]phenyl]-2,5-dimethylphospholane-3,4-diol;methanesulfonic acid is sourced from PubChem (CID 162233383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).