(5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-yl) dihydrogen phosphate

C9H11O6P — CID 20552487

IUPAC(5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-yl) dihydrogen phosphate
SMILESCC(C)c1ccc(OP(=O)(O)O)c2ooc12
InChIInChI=1S/C9H11O6P/c1-5(2)6-3-4-7(15-16(10,11)12)9-8(6)13-14-9/h3-5H,1-2H3,(H2,10,11,12)
InChIKeyFTMKDDXBTOFZLS-UHFFFAOYSA-N
MW246.15 g/mol
LogP2.62
Rot. Bonds3

About (5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-yl) dihydrogen phosphate

(5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-yl) dihydrogen phosphate (PubChem CID 20552487) has the molecular formula C9H11O6P and a molecular weight of 246.15 g/mol. Its IUPAC name is (5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-yl) dihydrogen phosphate
PubChem CID20552487
Molecular FormulaC9H11O6P
Molecular Weight246.15 g/mol
Exact Mass246.03
IUPAC Name(5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-yl) dihydrogen phosphate
SMILESCC(C)c1ccc(OP(=O)(O)O)c2ooc12
InChIInChI=1S/C9H11O6P/c1-5(2)6-3-4-7(15-16(10,11)12)9-8(6)13-14-9/h3-5H,1-2H3,(H2,10,11,12)
InChIKeyFTMKDDXBTOFZLS-UHFFFAOYSA-N
XLogP2.62
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-yl) dihydrogen phosphate?
The IUPAC name of (5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-yl) dihydrogen phosphate (CID 20552487) is (5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-yl) dihydrogen phosphate.
What is the SMILES notation for (5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-yl) dihydrogen phosphate?
The canonical SMILES for (5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-yl) dihydrogen phosphate is CC(C)c1ccc(OP(=O)(O)O)c2ooc12.
What is the InChIKey of (5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-yl) dihydrogen phosphate?
The InChIKey is FTMKDDXBTOFZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11O6P/c1-5(2)6-3-4-7(15-16(10,11)12)9-8(6)13-14-9/h3-5H,1-2H3,(H2,10,11,12).
What are the key properties of (5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-yl) dihydrogen phosphate?
(5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-yl) dihydrogen phosphate has a molecular weight of 246.15 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-trien-2-yl) dihydrogen phosphate is sourced from PubChem (CID 20552487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).