(2,5-dihydroxy-3,4-dimethyl-6-phosphonooxycyclohexyl) dihydrogen phosphate

C8H18O10P2 — CID 23568153

IUPAC(2,5-dihydroxy-3,4-dimethyl-6-phosphonooxycyclohexyl) dihydrogen phosphate
SMILESCC1C(C)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O
InChIInChI=1S/C8H18O10P2/c1-3-4(2)6(10)8(18-20(14,15)16)7(5(3)9)17-19(11,12)13/h3-10H,1-2H3,(H2,11,12,13)(H2,14,15,16)
InChIKeyZPZFDSSGMGDUFH-UHFFFAOYSA-N
MW336.17 g/mol
LogP-1.05
Rot. Bonds4

About (2,5-dihydroxy-3,4-dimethyl-6-phosphonooxycyclohexyl) dihydrogen phosphate

(2,5-dihydroxy-3,4-dimethyl-6-phosphonooxycyclohexyl) dihydrogen phosphate (PubChem CID 23568153) has the molecular formula C8H18O10P2 and a molecular weight of 336.17 g/mol. Its IUPAC name is (2,5-dihydroxy-3,4-dimethyl-6-phosphonooxycyclohexyl) dihydrogen phosphate.

Molecular Properties

Compound Name(2,5-dihydroxy-3,4-dimethyl-6-phosphonooxycyclohexyl) dihydrogen phosphate
PubChem CID23568153
Molecular FormulaC8H18O10P2
Molecular Weight336.17 g/mol
Exact Mass336.04
IUPAC Name(2,5-dihydroxy-3,4-dimethyl-6-phosphonooxycyclohexyl) dihydrogen phosphate
SMILESCC1C(C)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O
InChIInChI=1S/C8H18O10P2/c1-3-4(2)6(10)8(18-20(14,15)16)7(5(3)9)17-19(11,12)13/h3-10H,1-2H3,(H2,11,12,13)(H2,14,15,16)
InChIKeyZPZFDSSGMGDUFH-UHFFFAOYSA-N
XLogP-1.05
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.17
LogP ≤ 5-1.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate
CID 477
[(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
CID 11762822
[(1R,2S,3S,4R,5S,6R)-2,3-dimethyl-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
CID 129040517
methyl-[(1S,2S,3S,4S,5R,6S)-2,4,5-trihydroxy-3,6-diphosphonooxycyclohexyl]oxyphosphinic acid
CID 18659642
tetrasodium;(2,5-dihydroxy-3-phosphonatooxy-4,6-diphosphonooxycyclohexyl) phosphate
CID 172873502
(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane
CID 87060873
[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxy-3-tritiocyclohexyl] dihydrogen phosphate
CID 102602068
[(2S,3R,5S,6S)-2,3,5,6-tetrahydroxycyclohexyl] dihydrogen phosphate
CID 15886560
[(1S,2S,3S,4R,5S,6S)-2-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3,4,6-triphosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 53380006
[(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-5,6-bis[[hydroxy(phosphonooxy)phosphoryl]oxy]-4-phosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 53379639
[(1R,2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3,6-diphosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 53379839
Phytic acid dimagnesium tetrapotassium salt, ~95%
CID 71308444

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxy-3,4-dimethyl-6-phosphonooxycyclohexyl) dihydrogen phosphate?
The IUPAC name of (2,5-dihydroxy-3,4-dimethyl-6-phosphonooxycyclohexyl) dihydrogen phosphate (CID 23568153) is (2,5-dihydroxy-3,4-dimethyl-6-phosphonooxycyclohexyl) dihydrogen phosphate.
What is the SMILES notation for (2,5-dihydroxy-3,4-dimethyl-6-phosphonooxycyclohexyl) dihydrogen phosphate?
The canonical SMILES for (2,5-dihydroxy-3,4-dimethyl-6-phosphonooxycyclohexyl) dihydrogen phosphate is CC1C(C)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O.
What is the InChIKey of (2,5-dihydroxy-3,4-dimethyl-6-phosphonooxycyclohexyl) dihydrogen phosphate?
The InChIKey is ZPZFDSSGMGDUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O10P2/c1-3-4(2)6(10)8(18-20(14,15)16)7(5(3)9)17-19(11,12)13/h3-10H,1-2H3,(H2,11,12,13)(H2,14,15,16).
What are the key properties of (2,5-dihydroxy-3,4-dimethyl-6-phosphonooxycyclohexyl) dihydrogen phosphate?
(2,5-dihydroxy-3,4-dimethyl-6-phosphonooxycyclohexyl) dihydrogen phosphate has a molecular weight of 336.17 g/mol, XLogP of -1.05, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxy-3,4-dimethyl-6-phosphonooxycyclohexyl) dihydrogen phosphate is sourced from PubChem (CID 23568153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).