(2,5-dihydroxy-3,6,6-trimethyl-2,5-dioxo-1,4,2λ5,5λ5-dioxadiphosphinan-3-yl)phosphonic acid

C5H13O9P3 — CID 138510564

IUPAC(2,5-dihydroxy-3,6,6-trimethyl-2,5-dioxo-1,4,2λ5,5λ5-dioxadiphosphinan-3-yl)phosphonic acid
SMILESCC1(C)OP(=O)(O)C(C)(P(=O)(O)O)OP1(=O)O
InChIInChI=1S/C5H13O9P3/c1-4(2)13-17(11,12)5(3,15(6,7)8)14-16(4,9)10/h1-3H3,(H,9,10)(H,11,12)(H2,6,7,8)
InChIKeyDNFNXJGSWXJVDK-UHFFFAOYSA-N
MW310.07 g/mol
LogP0.99
Rot. Bonds1

About (2,5-dihydroxy-3,6,6-trimethyl-2,5-dioxo-1,4,2λ5,5λ5-dioxadiphosphinan-3-yl)phosphonic acid

(2,5-dihydroxy-3,6,6-trimethyl-2,5-dioxo-1,4,2λ5,5λ5-dioxadiphosphinan-3-yl)phosphonic acid (PubChem CID 138510564) has the molecular formula C5H13O9P3 and a molecular weight of 310.07 g/mol. Its IUPAC name is (2,5-dihydroxy-3,6,6-trimethyl-2,5-dioxo-1,4,2λ5,5λ5-dioxadiphosphinan-3-yl)phosphonic acid.

Molecular Properties

Compound Name(2,5-dihydroxy-3,6,6-trimethyl-2,5-dioxo-1,4,2λ5,5λ5-dioxadiphosphinan-3-yl)phosphonic acid
PubChem CID138510564
Molecular FormulaC5H13O9P3
Molecular Weight310.07 g/mol
Exact Mass309.98
IUPAC Name(2,5-dihydroxy-3,6,6-trimethyl-2,5-dioxo-1,4,2λ5,5λ5-dioxadiphosphinan-3-yl)phosphonic acid
SMILESCC1(C)OP(=O)(O)C(C)(P(=O)(O)O)OP1(=O)O
InChIInChI=1S/C5H13O9P3/c1-4(2)13-17(11,12)5(3,15(6,7)8)14-16(4,9)10/h1-3H3,(H,9,10)(H,11,12)(H2,6,7,8)
InChIKeyDNFNXJGSWXJVDK-UHFFFAOYSA-N
XLogP0.99
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.07
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dihydroxy-3,5-dimethyl-2,6-dioxo-5-phosphono-1,4,2λ5,6λ5-oxazadiphosphinan-3-yl)phosphonic acid
CID 3340258
(3-hydroxy-2-methoxy-3,4,4,5-tetramethyl-2-oxo-1,2λ5-oxaphospholan-5-yl)phosphonic acid
CID 21394099
trimethylsilylphosphonic acid
CID 18414991
hexasodium;(3,6-dimethyl-2,5-dioxido-2,5-dioxo-6-phosphonato-1,4,2λ5,5λ5-dioxadiphosphinan-3-yl)-dioxido-oxo-λ5-phosphane
CID 10907319
bis(difluorophosphinic acid);hydrate
CID 56776517
[3-(butylamino)-2,6-dihydroxy-5-methyl-2,6-dioxo-5-phosphono-1,2lambda5,6lambda5-oxadiphosphinan-3-yl]phosphonic acid
CID 15733810
phosphoric acid;hydrate
CID 22023151
phosphoric acid;octahydrate
CID 173160172
phosphoric acid;hexahydrate
CID 158346288
phosphoric acid;trihydrate
CID 18988970
(4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinin-2-yl) dihydrogen phosphate
CID 150700339
2,6-dihydroxy-1,3,5,7-tetraoxa-2λ5,6λ5-diphosphaspiro[3.3]heptane 2,6-dioxide
CID 141425610

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxy-3,6,6-trimethyl-2,5-dioxo-1,4,2λ5,5λ5-dioxadiphosphinan-3-yl)phosphonic acid?
The IUPAC name of (2,5-dihydroxy-3,6,6-trimethyl-2,5-dioxo-1,4,2λ5,5λ5-dioxadiphosphinan-3-yl)phosphonic acid (CID 138510564) is (2,5-dihydroxy-3,6,6-trimethyl-2,5-dioxo-1,4,2λ5,5λ5-dioxadiphosphinan-3-yl)phosphonic acid.
What is the SMILES notation for (2,5-dihydroxy-3,6,6-trimethyl-2,5-dioxo-1,4,2λ5,5λ5-dioxadiphosphinan-3-yl)phosphonic acid?
The canonical SMILES for (2,5-dihydroxy-3,6,6-trimethyl-2,5-dioxo-1,4,2λ5,5λ5-dioxadiphosphinan-3-yl)phosphonic acid is CC1(C)OP(=O)(O)C(C)(P(=O)(O)O)OP1(=O)O.
What is the InChIKey of (2,5-dihydroxy-3,6,6-trimethyl-2,5-dioxo-1,4,2λ5,5λ5-dioxadiphosphinan-3-yl)phosphonic acid?
The InChIKey is DNFNXJGSWXJVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13O9P3/c1-4(2)13-17(11,12)5(3,15(6,7)8)14-16(4,9)10/h1-3H3,(H,9,10)(H,11,12)(H2,6,7,8).
What are the key properties of (2,5-dihydroxy-3,6,6-trimethyl-2,5-dioxo-1,4,2λ5,5λ5-dioxadiphosphinan-3-yl)phosphonic acid?
(2,5-dihydroxy-3,6,6-trimethyl-2,5-dioxo-1,4,2λ5,5λ5-dioxadiphosphinan-3-yl)phosphonic acid has a molecular weight of 310.07 g/mol, XLogP of 0.99, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxy-3,6,6-trimethyl-2,5-dioxo-1,4,2λ5,5λ5-dioxadiphosphinan-3-yl)phosphonic acid is sourced from PubChem (CID 138510564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).