methyl-[(1S,2S,3S,4S,5R,6S)-2,4,5-trihydroxy-3,6-diphosphonooxycyclohexyl]oxyphosphinic acid

C7H17O14P3 — CID 18659642

IUPACmethyl-[(1S,2S,3S,4S,5R,6S)-2,4,5-trihydroxy-3,6-diphosphonooxycyclohexyl]oxyphosphinic acid
SMILESCP(=O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIInChI=1S/C7H17O14P3/c1-22(11,12)19-7-4(10)5(20-23(13,14)15)2(8)3(9)6(7)21-24(16,17)18/h2-10H,1H3,(H,11,12)(H2,13,14,15)(H2,16,17,18)/t2-,3+,4+,5-,6-,7-/m0/s1
InChIKeyRZDMMRYIDHLDCU-ARYBSUEZSA-N
MW418.12 g/mol
LogP-2.76
Rot. Bonds6

About methyl-[(1S,2S,3S,4S,5R,6S)-2,4,5-trihydroxy-3,6-diphosphonooxycyclohexyl]oxyphosphinic acid

methyl-[(1S,2S,3S,4S,5R,6S)-2,4,5-trihydroxy-3,6-diphosphonooxycyclohexyl]oxyphosphinic acid (PubChem CID 18659642) has the molecular formula C7H17O14P3 and a molecular weight of 418.12 g/mol. Its IUPAC name is methyl-[(1S,2S,3S,4S,5R,6S)-2,4,5-trihydroxy-3,6-diphosphonooxycyclohexyl]oxyphosphinic acid.

Molecular Properties

Compound Namemethyl-[(1S,2S,3S,4S,5R,6S)-2,4,5-trihydroxy-3,6-diphosphonooxycyclohexyl]oxyphosphinic acid
PubChem CID18659642
Molecular FormulaC7H17O14P3
Molecular Weight418.12 g/mol
Exact Mass417.98
IUPAC Namemethyl-[(1S,2S,3S,4S,5R,6S)-2,4,5-trihydroxy-3,6-diphosphonooxycyclohexyl]oxyphosphinic acid
SMILESCP(=O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIInChI=1S/C7H17O14P3/c1-22(11,12)19-7-4(10)5(20-23(13,14)15)2(8)3(9)6(7)21-24(16,17)18/h2-10H,1H3,(H,11,12)(H2,13,14,15)(H2,16,17,18)/t2-,3+,4+,5-,6-,7-/m0/s1
InChIKeyRZDMMRYIDHLDCU-ARYBSUEZSA-N
XLogP-2.76
TPSA240.74 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.12
LogP ≤ 5-2.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl-[(1S,2S,3S,4S,5R,6S)-2,4,5-trihydroxy-3,6-diphosphonooxycyclohexyl]oxyphosphinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl-[(1S,2S,3S,4S,5R,6S)-2,4,5-trihydroxy-3,6-diphosphonooxycyclohexyl]oxyphosphinic acid?
The IUPAC name of methyl-[(1S,2S,3S,4S,5R,6S)-2,4,5-trihydroxy-3,6-diphosphonooxycyclohexyl]oxyphosphinic acid (CID 18659642) is methyl-[(1S,2S,3S,4S,5R,6S)-2,4,5-trihydroxy-3,6-diphosphonooxycyclohexyl]oxyphosphinic acid.
What is the SMILES notation for methyl-[(1S,2S,3S,4S,5R,6S)-2,4,5-trihydroxy-3,6-diphosphonooxycyclohexyl]oxyphosphinic acid?
The canonical SMILES for methyl-[(1S,2S,3S,4S,5R,6S)-2,4,5-trihydroxy-3,6-diphosphonooxycyclohexyl]oxyphosphinic acid is CP(=O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1OP(=O)(O)O.
What is the InChIKey of methyl-[(1S,2S,3S,4S,5R,6S)-2,4,5-trihydroxy-3,6-diphosphonooxycyclohexyl]oxyphosphinic acid?
The InChIKey is RZDMMRYIDHLDCU-ARYBSUEZSA-N. The full InChI is InChI=1S/C7H17O14P3/c1-22(11,12)19-7-4(10)5(20-23(13,14)15)2(8)3(9)6(7)21-24(16,17)18/h2-10H,1H3,(H,11,12)(H2,13,14,15)(H2,16,17,18)/t2-,3+,4+,5-,6-,7-/m0/s1.
What are the key properties of methyl-[(1S,2S,3S,4S,5R,6S)-2,4,5-trihydroxy-3,6-diphosphonooxycyclohexyl]oxyphosphinic acid?
methyl-[(1S,2S,3S,4S,5R,6S)-2,4,5-trihydroxy-3,6-diphosphonooxycyclohexyl]oxyphosphinic acid has a molecular weight of 418.12 g/mol, XLogP of -2.76, 6 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(1S,2S,3S,4S,5R,6S)-2,4,5-trihydroxy-3,6-diphosphonooxycyclohexyl]oxyphosphinic acid is sourced from PubChem (CID 18659642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).