(2R,4R,5R,6R,7R)-2,4,5,6,7,8-hexahydroxy-2-(phosphonomethyl)octanoic acid

C9H19O11P — CID 11427605

IUPAC(2R,4R,5R,6R,7R)-2,4,5,6,7,8-hexahydroxy-2-(phosphonomethyl)octanoic acid
SMILESO=C(O)[C@](O)(C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CP(=O)(O)O
InChIInChI=1S/C9H19O11P/c10-2-5(12)7(14)6(13)4(11)1-9(17,8(15)16)3-21(18,19)20/h4-7,10-14,17H,1-3H2,(H,15,16)(H2,18,19,20)/t4-,5-,6-,7-,9+/m1/s1
InChIKeyHQIOGHLWXQIILP-BTPGUECKSA-N
MW334.21 g/mol
LogP-4.19
Rot. Bonds9

About (2R,4R,5R,6R,7R)-2,4,5,6,7,8-hexahydroxy-2-(phosphonomethyl)octanoic acid

(2R,4R,5R,6R,7R)-2,4,5,6,7,8-hexahydroxy-2-(phosphonomethyl)octanoic acid (PubChem CID 11427605) has the molecular formula C9H19O11P and a molecular weight of 334.21 g/mol. Its IUPAC name is (2R,4R,5R,6R,7R)-2,4,5,6,7,8-hexahydroxy-2-(phosphonomethyl)octanoic acid.

Molecular Properties

Compound Name(2R,4R,5R,6R,7R)-2,4,5,6,7,8-hexahydroxy-2-(phosphonomethyl)octanoic acid
PubChem CID11427605
Molecular FormulaC9H19O11P
Molecular Weight334.21 g/mol
Exact Mass334.07
IUPAC Name(2R,4R,5R,6R,7R)-2,4,5,6,7,8-hexahydroxy-2-(phosphonomethyl)octanoic acid
SMILESO=C(O)[C@](O)(C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CP(=O)(O)O
InChIInChI=1S/C9H19O11P/c10-2-5(12)7(14)6(13)4(11)1-9(17,8(15)16)3-21(18,19)20/h4-7,10-14,17H,1-3H2,(H,15,16)(H2,18,19,20)/t4-,5-,6-,7-,9+/m1/s1
InChIKeyHQIOGHLWXQIILP-BTPGUECKSA-N
XLogP-4.19
TPSA216.21 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.21
LogP ≤ 5-4.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,4R,5R,6R,7R)-2,4,5,6,7,8-hexahydroxy-2-(phosphonomethyl)octanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid
CID 22856678
dipotassium;hydride;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;phosphoric acid
CID 173294441
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
disodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal
CID 175512394
(2R,3R,4R,5R)-2-amino-2,3,4,5,6-pentahydroxyhexanoic acid
CID 163211863
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
2-hydroxy-2-[2-oxo-2-(2,3,4,5,6-pentahydroxyhexoxy)ethyl]butanedioic acid
CID 19758673
2-hydroxy-2-[2-oxo-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioic acid
CID 54495238
sodium;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;hydrogen carbonate
CID 86586928
(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;phosphoric acid
CID 87218150

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6R,7R)-2,4,5,6,7,8-hexahydroxy-2-(phosphonomethyl)octanoic acid?
The IUPAC name of (2R,4R,5R,6R,7R)-2,4,5,6,7,8-hexahydroxy-2-(phosphonomethyl)octanoic acid (CID 11427605) is (2R,4R,5R,6R,7R)-2,4,5,6,7,8-hexahydroxy-2-(phosphonomethyl)octanoic acid.
What is the SMILES notation for (2R,4R,5R,6R,7R)-2,4,5,6,7,8-hexahydroxy-2-(phosphonomethyl)octanoic acid?
The canonical SMILES for (2R,4R,5R,6R,7R)-2,4,5,6,7,8-hexahydroxy-2-(phosphonomethyl)octanoic acid is O=C(O)[C@](O)(C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CP(=O)(O)O.
What is the InChIKey of (2R,4R,5R,6R,7R)-2,4,5,6,7,8-hexahydroxy-2-(phosphonomethyl)octanoic acid?
The InChIKey is HQIOGHLWXQIILP-BTPGUECKSA-N. The full InChI is InChI=1S/C9H19O11P/c10-2-5(12)7(14)6(13)4(11)1-9(17,8(15)16)3-21(18,19)20/h4-7,10-14,17H,1-3H2,(H,15,16)(H2,18,19,20)/t4-,5-,6-,7-,9+/m1/s1.
What are the key properties of (2R,4R,5R,6R,7R)-2,4,5,6,7,8-hexahydroxy-2-(phosphonomethyl)octanoic acid?
(2R,4R,5R,6R,7R)-2,4,5,6,7,8-hexahydroxy-2-(phosphonomethyl)octanoic acid has a molecular weight of 334.21 g/mol, XLogP of -4.19, 9 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R,6R,7R)-2,4,5,6,7,8-hexahydroxy-2-(phosphonomethyl)octanoic acid is sourced from PubChem (CID 11427605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).