(2-methyl-3-phosphonooxan-4-yl)phosphonic acid

C6H14O7P2 — CID 18475086

IUPAC(2-methyl-3-phosphonooxan-4-yl)phosphonic acid
SMILESCC1OCCC(P(=O)(O)O)C1P(=O)(O)O
InChIInChI=1S/C6H14O7P2/c1-4-6(15(10,11)12)5(2-3-13-4)14(7,8)9/h4-6H,2-3H2,1H3,(H2,7,8,9)(H2,10,11,12)
InChIKeyINAQQUDLKWQOGM-UHFFFAOYSA-N
MW260.12 g/mol
LogP-0.11
Rot. Bonds2

About (2-methyl-3-phosphonooxan-4-yl)phosphonic acid

(2-methyl-3-phosphonooxan-4-yl)phosphonic acid (PubChem CID 18475086) has the molecular formula C6H14O7P2 and a molecular weight of 260.12 g/mol. Its IUPAC name is (2-methyl-3-phosphonooxan-4-yl)phosphonic acid.

Molecular Properties

Compound Name(2-methyl-3-phosphonooxan-4-yl)phosphonic acid
PubChem CID18475086
Molecular FormulaC6H14O7P2
Molecular Weight260.12 g/mol
Exact Mass260.02
IUPAC Name(2-methyl-3-phosphonooxan-4-yl)phosphonic acid
SMILESCC1OCCC(P(=O)(O)O)C1P(=O)(O)O
InChIInChI=1S/C6H14O7P2/c1-4-6(15(10,11)12)5(2-3-13-4)14(7,8)9/h4-6H,2-3H2,1H3,(H2,7,8,9)(H2,10,11,12)
InChIKeyINAQQUDLKWQOGM-UHFFFAOYSA-N
XLogP-0.11
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-phosphonooxan-4-yl)phosphonic acid?
The IUPAC name of (2-methyl-3-phosphonooxan-4-yl)phosphonic acid (CID 18475086) is (2-methyl-3-phosphonooxan-4-yl)phosphonic acid.
What is the SMILES notation for (2-methyl-3-phosphonooxan-4-yl)phosphonic acid?
The canonical SMILES for (2-methyl-3-phosphonooxan-4-yl)phosphonic acid is CC1OCCC(P(=O)(O)O)C1P(=O)(O)O.
What is the InChIKey of (2-methyl-3-phosphonooxan-4-yl)phosphonic acid?
The InChIKey is INAQQUDLKWQOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O7P2/c1-4-6(15(10,11)12)5(2-3-13-4)14(7,8)9/h4-6H,2-3H2,1H3,(H2,7,8,9)(H2,10,11,12).
What are the key properties of (2-methyl-3-phosphonooxan-4-yl)phosphonic acid?
(2-methyl-3-phosphonooxan-4-yl)phosphonic acid has a molecular weight of 260.12 g/mol, XLogP of -0.11, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-phosphonooxan-4-yl)phosphonic acid is sourced from PubChem (CID 18475086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).