[(2R,3S,5S,6S)-2,3,5,6-tetrahydroxy-4-(phosphonomethyl)cyclohexyl]methylphosphonic acid

C8H18O10P2 — CID 122129552

IUPAC[(2R,3S,5S,6S)-2,3,5,6-tetrahydroxy-4-(phosphonomethyl)cyclohexyl]methylphosphonic acid
SMILESO=P(O)(O)CC1[C@@H](O)[C@@H](O)C(CP(=O)(O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H18O10P2/c9-5-3(1-19(13,14)15)6(10)8(12)4(7(5)11)2-20(16,17)18/h3-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/t3?,4?,5-,6-,7-,8+/m0/s1
InChIKeySCDZBVCBCDLYHO-LIMHGSMISA-N
MW336.17 g/mol
LogP-2.97
Rot. Bonds4

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

[(2R,3S,5S,6S)-2,3,5,6-tetrahydroxy-4-(phosphonomethyl)cyclohexyl]methylphosphonic acid (PubChem CID 122129552) has the molecular formula C8H18O10P2 and a molecular weight of 336.17 g/mol. Its IUPAC name is [(2R,3S,5S,6S)-2,3,5,6-tetrahydroxy-4-(phosphonomethyl)cyclohexyl]methylphosphonic acid.

Molecular Properties

Compound Name[(2R,3S,5S,6S)-2,3,5,6-tetrahydroxy-4-(phosphonomethyl)cyclohexyl]methylphosphonic acid
PubChem CID122129552
Molecular FormulaC8H18O10P2
Molecular Weight336.17 g/mol
Exact Mass336.04
IUPAC Name[(2R,3S,5S,6S)-2,3,5,6-tetrahydroxy-4-(phosphonomethyl)cyclohexyl]methylphosphonic acid
SMILESO=P(O)(O)CC1[C@@H](O)[C@@H](O)C(CP(=O)(O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H18O10P2/c9-5-3(1-19(13,14)15)6(10)8(12)4(7(5)11)2-20(16,17)18/h3-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/t3?,4?,5-,6-,7-,8+/m0/s1
InChIKeySCDZBVCBCDLYHO-LIMHGSMISA-N
XLogP-2.97
TPSA195.98 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.17
LogP ≤ 5-2.97
H-Bond Donors ≤ 58
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 [(2R,3S,5S,6S)-2,3,5,6-tetrahydroxy-4-(phosphonomethyl)cyclohexyl]methylphosphonic acid?
The IUPAC name of [(2R,3S,5S,6S)-2,3,5,6-tetrahydroxy-4-(phosphonomethyl)cyclohexyl]methylphosphonic acid (CID 122129552) is [(2R,3S,5S,6S)-2,3,5,6-tetrahydroxy-4-(phosphonomethyl)cyclohexyl]methylphosphonic acid.
What is the SMILES notation for [(2R,3S,5S,6S)-2,3,5,6-tetrahydroxy-4-(phosphonomethyl)cyclohexyl]methylphosphonic acid?
The canonical SMILES for [(2R,3S,5S,6S)-2,3,5,6-tetrahydroxy-4-(phosphonomethyl)cyclohexyl]methylphosphonic acid is O=P(O)(O)CC1[C@@H](O)[C@@H](O)C(CP(=O)(O)O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,5S,6S)-2,3,5,6-tetrahydroxy-4-(phosphonomethyl)cyclohexyl]methylphosphonic acid?
The InChIKey is SCDZBVCBCDLYHO-LIMHGSMISA-N. The full InChI is InChI=1S/C8H18O10P2/c9-5-3(1-19(13,14)15)6(10)8(12)4(7(5)11)2-20(16,17)18/h3-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/t3?,4?,5-,6-,7-,8+/m0/s1.
What are the key properties of [(2R,3S,5S,6S)-2,3,5,6-tetrahydroxy-4-(phosphonomethyl)cyclohexyl]methylphosphonic acid?
[(2R,3S,5S,6S)-2,3,5,6-tetrahydroxy-4-(phosphonomethyl)cyclohexyl]methylphosphonic acid has a molecular weight of 336.17 g/mol, XLogP of -2.97, 4 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S,6S)-2,3,5,6-tetrahydroxy-4-(phosphonomethyl)cyclohexyl]methylphosphonic acid is sourced from PubChem (CID 122129552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).