[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]methylphosphonic acid

C7H15O8P — CID 71598162

IUPAC[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]methylphosphonic acid
SMILESO=P(O)(O)CC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H15O8P/c8-3-2(1-16(13,14)15)4(9)6(11)7(12)5(3)10/h2-12H,1H2,(H2,13,14,15)/t2?,3-,4-,5-,6+,7?/m0/s1
InChIKeySPMGFBFPGVDAAD-FEPQRWDDSA-N
MW258.16 g/mol
LogP-3.40
Rot. Bonds2

About [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]methylphosphonic acid

[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]methylphosphonic acid (PubChem CID 71598162) has the molecular formula C7H15O8P and a molecular weight of 258.16 g/mol. Its IUPAC name is [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]methylphosphonic acid.

Molecular Properties

Compound Name[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]methylphosphonic acid
PubChem CID71598162
Molecular FormulaC7H15O8P
Molecular Weight258.16 g/mol
Exact Mass258.05
IUPAC Name[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]methylphosphonic acid
SMILESO=P(O)(O)CC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H15O8P/c8-3-2(1-16(13,14)15)4(9)6(11)7(12)5(3)10/h2-12H,1H2,(H2,13,14,15)/t2?,3-,4-,5-,6+,7?/m0/s1
InChIKeySPMGFBFPGVDAAD-FEPQRWDDSA-N
XLogP-3.40
TPSA158.68 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.16
LogP ≤ 5-3.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]methylphosphonic acid?
The IUPAC name of [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]methylphosphonic acid (CID 71598162) is [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]methylphosphonic acid.
What is the SMILES notation for [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]methylphosphonic acid?
The canonical SMILES for [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]methylphosphonic acid is O=P(O)(O)CC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]methylphosphonic acid?
The InChIKey is SPMGFBFPGVDAAD-FEPQRWDDSA-N. The full InChI is InChI=1S/C7H15O8P/c8-3-2(1-16(13,14)15)4(9)6(11)7(12)5(3)10/h2-12H,1H2,(H2,13,14,15)/t2?,3-,4-,5-,6+,7?/m0/s1.
What are the key properties of [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]methylphosphonic acid?
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]methylphosphonic acid has a molecular weight of 258.16 g/mol, XLogP of -3.40, 2 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]methylphosphonic acid is sourced from PubChem (CID 71598162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).