[6-(octadecanoylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methylphosphonic acid

C27H46NO6P — CID 139843340

IUPAC[6-(octadecanoylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methylphosphonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1cc2c(cc1CP(=O)(O)O)OCCO2
InChIInChI=1S/C27H46NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(29)28-24-21-26-25(33-18-19-34-26)20-23(24)22-35(30,31)32/h20-21H,2-19,22H2,1H3,(H,28,29)(H2,30,31,32)
InChIKeyDJPDTRKJUKDTBB-UHFFFAOYSA-N
MW511.64 g/mol
LogP7.34
Rot. Bonds19

About [6-(octadecanoylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methylphosphonic acid

[6-(octadecanoylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methylphosphonic acid (PubChem CID 139843340) has the molecular formula C27H46NO6P and a molecular weight of 511.64 g/mol. Its IUPAC name is [6-(octadecanoylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methylphosphonic acid.

Molecular Properties

Compound Name[6-(octadecanoylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methylphosphonic acid
PubChem CID139843340
Molecular FormulaC27H46NO6P
Molecular Weight511.64 g/mol
Exact Mass511.31
IUPAC Name[6-(octadecanoylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methylphosphonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1cc2c(cc1CP(=O)(O)O)OCCO2
InChIInChI=1S/C27H46NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(29)28-24-21-26-25(33-18-19-34-26)20-23(24)22-35(30,31)32/h20-21H,2-19,22H2,1H3,(H,28,29)(H2,30,31,32)
InChIKeyDJPDTRKJUKDTBB-UHFFFAOYSA-N
XLogP7.34
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.64
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(octadecanoylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methylphosphonic acid?
The IUPAC name of [6-(octadecanoylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methylphosphonic acid (CID 139843340) is [6-(octadecanoylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methylphosphonic acid.
What is the SMILES notation for [6-(octadecanoylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methylphosphonic acid?
The canonical SMILES for [6-(octadecanoylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methylphosphonic acid is CCCCCCCCCCCCCCCCCC(=O)Nc1cc2c(cc1CP(=O)(O)O)OCCO2.
What is the InChIKey of [6-(octadecanoylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methylphosphonic acid?
The InChIKey is DJPDTRKJUKDTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(29)28-24-21-26-25(33-18-19-34-26)20-23(24)22-35(30,31)32/h20-21H,2-19,22H2,1H3,(H,28,29)(H2,30,31,32).
What are the key properties of [6-(octadecanoylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methylphosphonic acid?
[6-(octadecanoylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methylphosphonic acid has a molecular weight of 511.64 g/mol, XLogP of 7.34, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(octadecanoylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methylphosphonic acid is sourced from PubChem (CID 139843340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).