3-[[7-(methoxymethoxy)-2,2-dimethyl-5-oxo-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl]methoxycarbonyl]pentan-3-ylphosphonic acid

C18H31O10P — CID 19010988

IUPAC3-[[7-(methoxymethoxy)-2,2-dimethyl-5-oxo-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl]methoxycarbonyl]pentan-3-ylphosphonic acid
SMILESCCC(CC)(C(=O)OCC1C(=O)CC(OCOC)C2OC(C)(C)OC12)P(=O)(O)O
InChIInChI=1S/C18H31O10P/c1-6-18(7-2,29(21,22)23)16(20)25-9-11-12(19)8-13(26-10-24-5)15-14(11)27-17(3,4)28-15/h11,13-15H,6-10H2,1-5H3,(H2,21,22,23)
InChIKeyUXEZISCGTIODSF-UHFFFAOYSA-N
MW438.41 g/mol
LogP1.36
Rot. Bonds9

About 3-[[7-(methoxymethoxy)-2,2-dimethyl-5-oxo-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl]methoxycarbonyl]pentan-3-ylphosphonic acid

3-[[7-(methoxymethoxy)-2,2-dimethyl-5-oxo-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl]methoxycarbonyl]pentan-3-ylphosphonic acid (PubChem CID 19010988) has the molecular formula C18H31O10P and a molecular weight of 438.41 g/mol. Its IUPAC name is 3-[[7-(methoxymethoxy)-2,2-dimethyl-5-oxo-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl]methoxycarbonyl]pentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-[[7-(methoxymethoxy)-2,2-dimethyl-5-oxo-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl]methoxycarbonyl]pentan-3-ylphosphonic acid
PubChem CID19010988
Molecular FormulaC18H31O10P
Molecular Weight438.41 g/mol
Exact Mass438.17
IUPAC Name3-[[7-(methoxymethoxy)-2,2-dimethyl-5-oxo-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl]methoxycarbonyl]pentan-3-ylphosphonic acid
SMILESCCC(CC)(C(=O)OCC1C(=O)CC(OCOC)C2OC(C)(C)OC12)P(=O)(O)O
InChIInChI=1S/C18H31O10P/c1-6-18(7-2,29(21,22)23)16(20)25-9-11-12(19)8-13(26-10-24-5)15-14(11)27-17(3,4)28-15/h11,13-15H,6-10H2,1-5H3,(H2,21,22,23)
InChIKeyUXEZISCGTIODSF-UHFFFAOYSA-N
XLogP1.36
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-[[7-(methoxymethoxy)-2,2-dimethyl-5-oxo-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl]methoxycarbonyl]pentan-3-ylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(methoxymethoxy)-2,2-dimethyl-5-oxo-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl]methoxycarbonyl]pentan-3-ylphosphonic acid?
The IUPAC name of 3-[[7-(methoxymethoxy)-2,2-dimethyl-5-oxo-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl]methoxycarbonyl]pentan-3-ylphosphonic acid (CID 19010988) is 3-[[7-(methoxymethoxy)-2,2-dimethyl-5-oxo-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl]methoxycarbonyl]pentan-3-ylphosphonic acid.
What is the SMILES notation for 3-[[7-(methoxymethoxy)-2,2-dimethyl-5-oxo-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl]methoxycarbonyl]pentan-3-ylphosphonic acid?
The canonical SMILES for 3-[[7-(methoxymethoxy)-2,2-dimethyl-5-oxo-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl]methoxycarbonyl]pentan-3-ylphosphonic acid is CCC(CC)(C(=O)OCC1C(=O)CC(OCOC)C2OC(C)(C)OC12)P(=O)(O)O.
What is the InChIKey of 3-[[7-(methoxymethoxy)-2,2-dimethyl-5-oxo-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl]methoxycarbonyl]pentan-3-ylphosphonic acid?
The InChIKey is UXEZISCGTIODSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31O10P/c1-6-18(7-2,29(21,22)23)16(20)25-9-11-12(19)8-13(26-10-24-5)15-14(11)27-17(3,4)28-15/h11,13-15H,6-10H2,1-5H3,(H2,21,22,23).
What are the key properties of 3-[[7-(methoxymethoxy)-2,2-dimethyl-5-oxo-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl]methoxycarbonyl]pentan-3-ylphosphonic acid?
3-[[7-(methoxymethoxy)-2,2-dimethyl-5-oxo-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl]methoxycarbonyl]pentan-3-ylphosphonic acid has a molecular weight of 438.41 g/mol, XLogP of 1.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(methoxymethoxy)-2,2-dimethyl-5-oxo-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl]methoxycarbonyl]pentan-3-ylphosphonic acid is sourced from PubChem (CID 19010988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).