(4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinin-2-yl) dihydrogen phosphate

C5H10O7P2 — CID 150700339

IUPAC(4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinin-2-yl) dihydrogen phosphate
SMILESCC1(C)C=COP(=O)(OP(=O)(O)O)O1
InChIInChI=1S/C5H10O7P2/c1-5(2)3-4-10-14(9,11-5)12-13(6,7)8/h3-4H,1-2H3,(H2,6,7,8)
InChIKeyJLSVHUPGGLKJQN-UHFFFAOYSA-N
MW244.08 g/mol
LogP1.54
Rot. Bonds2

About (4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinin-2-yl) dihydrogen phosphate

(4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinin-2-yl) dihydrogen phosphate (PubChem CID 150700339) has the molecular formula C5H10O7P2 and a molecular weight of 244.08 g/mol. Its IUPAC name is (4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinin-2-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinin-2-yl) dihydrogen phosphate
PubChem CID150700339
Molecular FormulaC5H10O7P2
Molecular Weight244.08 g/mol
Exact Mass243.99
IUPAC Name(4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinin-2-yl) dihydrogen phosphate
SMILESCC1(C)C=COP(=O)(OP(=O)(O)O)O1
InChIInChI=1S/C5H10O7P2/c1-5(2)3-4-10-14(9,11-5)12-13(6,7)8/h3-4H,1-2H3,(H2,6,7,8)
InChIKeyJLSVHUPGGLKJQN-UHFFFAOYSA-N
XLogP1.54
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,4,5-trioxo-1,3,2λ5-dioxaphospholan-2-yl) dihydrogen phosphate
CID 175202282
azane;(2-oxo-1,3,2λ5-dioxaphosphonan-2-yl) dihydrogen phosphate
CID 175582994
formaldehyde;bis(methyl dihydrogen phosphate)
CID 174780160
[9-(3-chloropropyl)-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nona-1(9),5,7-trien-3-yl] dihydrogen phosphate
CID 150524215
(3-hydroxy-2-methoxy-3,4,4,5-tetramethyl-2-oxo-1,2λ5-oxaphospholan-5-yl)phosphonic acid
CID 21394099
[(3S,5S)-3,5,6-trihydroxy-6-methyloxan-2-yl] dihydrogen phosphate
CID 11608448
[4-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] dihydrogen phosphate;tris(tetrabutylazanium)
CID 175417680
cobalt;methyl dihydrogen phosphate;nickel
CID 175031346
fluoro(methoxy)phosphinic acid
CID 23235630
dipotassium;hydride;methyl dihydrogen phosphate
CID 174980148
ethyl dihydrogen phosphate;trimethyl phosphate
CID 160912301
(2,5-dihydroxy-3,6,6-trimethyl-2,5-dioxo-1,4,2λ5,5λ5-dioxadiphosphinan-3-yl)phosphonic acid
CID 138510564

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinin-2-yl) dihydrogen phosphate?
The IUPAC name of (4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinin-2-yl) dihydrogen phosphate (CID 150700339) is (4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinin-2-yl) dihydrogen phosphate.
What is the SMILES notation for (4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinin-2-yl) dihydrogen phosphate?
The canonical SMILES for (4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinin-2-yl) dihydrogen phosphate is CC1(C)C=COP(=O)(OP(=O)(O)O)O1.
What is the InChIKey of (4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinin-2-yl) dihydrogen phosphate?
The InChIKey is JLSVHUPGGLKJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O7P2/c1-5(2)3-4-10-14(9,11-5)12-13(6,7)8/h3-4H,1-2H3,(H2,6,7,8).
What are the key properties of (4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinin-2-yl) dihydrogen phosphate?
(4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinin-2-yl) dihydrogen phosphate has a molecular weight of 244.08 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinin-2-yl) dihydrogen phosphate is sourced from PubChem (CID 150700339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).