3,3-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexane-4-carbaldehyde

C3H3O7P — CID 141435779

IUPAC3,3-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexane-4-carbaldehyde
SMILESO=CC12OP(=O)(OC1(O)O)O2
InChIInChI=1S/C3H3O7P/c4-1-2-3(5,6)10-11(7,8-2)9-2/h1,5-6H
InChIKeyFPNDUTKYCVCGDY-UHFFFAOYSA-N
MW182.02 g/mol
LogP-1.29
Rot. Bonds1

About 3,3-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexane-4-carbaldehyde

3,3-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexane-4-carbaldehyde (PubChem CID 141435779) has the molecular formula C3H3O7P and a molecular weight of 182.02 g/mol. Its IUPAC name is 3,3-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexane-4-carbaldehyde.

Molecular Properties

Compound Name3,3-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexane-4-carbaldehyde
PubChem CID141435779
Molecular FormulaC3H3O7P
Molecular Weight182.02 g/mol
Exact Mass181.96
IUPAC Name3,3-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexane-4-carbaldehyde
SMILESO=CC12OP(=O)(OC1(O)O)O2
InChIInChI=1S/C3H3O7P/c4-1-2-3(5,6)10-11(7,8-2)9-2/h1,5-6H
InChIKeyFPNDUTKYCVCGDY-UHFFFAOYSA-N
XLogP-1.29
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.02
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,6-dihydroxy-1,3,5,7-tetraoxa-2λ5,6λ5-diphosphaspiro[3.3]heptane 2,6-dioxide
CID 141425610
4-amino-1-(3,4-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexan-3-yl)butane-1,2,3-triol
CID 140561663
2,6-dihydroxy-1,3,5,7-tetraoxa-2λ5,6λ5-diphosphaspiro[3.3]heptane 2,6-dioxide;2,6-dihydroxy-1,3,5,7-tetraoxa-2λ5,6λ5-diphospha-4-stannaspiro[3.3]heptane 2,6-dioxide
CID 170699534
3,3-dihydroxyoxirane-2-carbaldehyde
CID 90241709
azanide;copper(1+);formic acid
CID 174856955
1,3,5-trioxane-2,2,4,4,6,6-hexol
CID 91305625
1-hydroxycyclooctane-1-carbaldehyde
CID 130025311
4-chloro-4-hydroxydioxetan-3-one
CID 102161112
[(1R,2R,3R,8S,9R,15S)-2,3-dihydroxy-5,12,17-trioxo-4,6,7,10,11,13,14,16,18,19,20,21,22-tridecaoxa-5λ5,12λ5,17λ5-triphosphaheptacyclo[10.6.2.12,17.15,8.01,15.03,8.09,15]docosan-9-yl]-oxido-oxophosphanium
CID 140538761
4,4,5,5-tetramethyl-2-[(E)-2-methylbut-2-enyl]-1,3,2lambda5-dioxaphospholane 2-oxide
CID 15550797
2-chloro-3-oxothiophene-2-carbaldehyde
CID 89234303
3,3,4,4,5,5-hexahydroxyoxolan-2-one
CID 91102558

Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexane-4-carbaldehyde?
The IUPAC name of 3,3-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexane-4-carbaldehyde (CID 141435779) is 3,3-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexane-4-carbaldehyde.
What is the SMILES notation for 3,3-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexane-4-carbaldehyde?
The canonical SMILES for 3,3-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexane-4-carbaldehyde is O=CC12OP(=O)(OC1(O)O)O2.
What is the InChIKey of 3,3-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexane-4-carbaldehyde?
The InChIKey is FPNDUTKYCVCGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3O7P/c4-1-2-3(5,6)10-11(7,8-2)9-2/h1,5-6H.
What are the key properties of 3,3-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexane-4-carbaldehyde?
3,3-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexane-4-carbaldehyde has a molecular weight of 182.02 g/mol, XLogP of -1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxy-1-oxo-2,5,6-trioxa-1λ5-phosphabicyclo[2.1.1]hexane-4-carbaldehyde is sourced from PubChem (CID 141435779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).