(5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl) dihydrogen phosphate

C8H11O5P — CID 170172204

IUPAC(5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl) dihydrogen phosphate
SMILESO=C1CC2C=C(OP(=O)(O)O)CC2C1
InChIInChI=1S/C8H11O5P/c9-7-1-5-3-8(4-6(5)2-7)13-14(10,11)12/h3,5-6H,1-2,4H2,(H2,10,11,12)
InChIKeyNARBOHFSUDJSBJ-UHFFFAOYSA-N
MW218.14 g/mol
LogP0.98
Rot. Bonds2

About (5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl) dihydrogen phosphate

(5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl) dihydrogen phosphate (PubChem CID 170172204) has the molecular formula C8H11O5P and a molecular weight of 218.14 g/mol. Its IUPAC name is (5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl) dihydrogen phosphate
PubChem CID170172204
Molecular FormulaC8H11O5P
Molecular Weight218.14 g/mol
Exact Mass218.03
IUPAC Name(5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl) dihydrogen phosphate
SMILESO=C1CC2C=C(OP(=O)(O)O)CC2C1
InChIInChI=1S/C8H11O5P/c9-7-1-5-3-8(4-6(5)2-7)13-14(10,11)12/h3,5-6H,1-2,4H2,(H2,10,11,12)
InChIKeyNARBOHFSUDJSBJ-UHFFFAOYSA-N
XLogP0.98
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.14
LogP ≤ 50.98
H-Bond Donors ≤ 52
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 (5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl) dihydrogen phosphate?
The IUPAC name of (5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl) dihydrogen phosphate (CID 170172204) is (5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl) dihydrogen phosphate.
What is the SMILES notation for (5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl) dihydrogen phosphate?
The canonical SMILES for (5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl) dihydrogen phosphate is O=C1CC2C=C(OP(=O)(O)O)CC2C1.
What is the InChIKey of (5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl) dihydrogen phosphate?
The InChIKey is NARBOHFSUDJSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11O5P/c9-7-1-5-3-8(4-6(5)2-7)13-14(10,11)12/h3,5-6H,1-2,4H2,(H2,10,11,12).
What are the key properties of (5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl) dihydrogen phosphate?
(5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl) dihydrogen phosphate has a molecular weight of 218.14 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl) dihydrogen phosphate is sourced from PubChem (CID 170172204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).