(22-methyl-oxacyclotricos-2-yl) phosphono hydrogen phosphate

C23H48O8P2 — CID 87638673

IUPAC(22-methyl-oxacyclotricos-2-yl) phosphono hydrogen phosphate
SMILESCC1CCCCCCCCCCCCCCCCCCCC(OP(=O)(O)OP(=O)(O)O)OC1
InChIInChI=1S/C23H48O8P2/c1-22-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-23(29-21-22)30-33(27,28)31-32(24,25)26/h22-23H,2-21H2,1H3,(H,27,28)(H2,24,25,26)
InChIKeyDDFLRVURZDZVBR-UHFFFAOYSA-N
MW514.58 g/mol
LogP7.62
Rot. Bonds4

About (22-methyl-oxacyclotricos-2-yl) phosphono hydrogen phosphate

(22-methyl-oxacyclotricos-2-yl) phosphono hydrogen phosphate (PubChem CID 87638673) has the molecular formula C23H48O8P2 and a molecular weight of 514.58 g/mol. Its IUPAC name is (22-methyl-oxacyclotricos-2-yl) phosphono hydrogen phosphate.

Molecular Properties

Compound Name(22-methyl-oxacyclotricos-2-yl) phosphono hydrogen phosphate
PubChem CID87638673
Molecular FormulaC23H48O8P2
Molecular Weight514.58 g/mol
Exact Mass514.28
IUPAC Name(22-methyl-oxacyclotricos-2-yl) phosphono hydrogen phosphate
SMILESCC1CCCCCCCCCCCCCCCCCCCC(OP(=O)(O)OP(=O)(O)O)OC1
InChIInChI=1S/C23H48O8P2/c1-22-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-23(29-21-22)30-33(27,28)31-32(24,25)26/h22-23H,2-21H2,1H3,(H,27,28)(H2,24,25,26)
InChIKeyDDFLRVURZDZVBR-UHFFFAOYSA-N
XLogP7.62
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 57.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3R,4R,6R)-3-[hydroxy(phosphonooxy)phosphoryl]oxy-2,4,5,6-tetraphosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 45479489
1,3-dioxolan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 90829097
dioxocan-3-yl dihydrogen phosphate
CID 141167919
(5-methyl-2-propan-2-ylcyclohexyl) phosphono hydrogen phosphate
CID 54119875
phosphono [(1R,2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxycyclohexyl] hydrogen phosphate
CID 87791385
[amino(cyclohexyloxy)phosphoryl] dihydrogen phosphate
CID 91239957
dicyclohexyl [cyclohexyloxy-[cyclohexyloxy-[cyclohexyloxy-[cyclohexyloxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphate
CID 175086196
tris(oxan-2-yl) phosphate
CID 175007883
cyclohexyl(phosphonooxy)phosphinic acid;methane
CID 88826552
[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl] phosphono hydrogen phosphate
CID 14389199
[(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

Frequently Asked Questions

What is the IUPAC name of (22-methyl-oxacyclotricos-2-yl) phosphono hydrogen phosphate?
The IUPAC name of (22-methyl-oxacyclotricos-2-yl) phosphono hydrogen phosphate (CID 87638673) is (22-methyl-oxacyclotricos-2-yl) phosphono hydrogen phosphate.
What is the SMILES notation for (22-methyl-oxacyclotricos-2-yl) phosphono hydrogen phosphate?
The canonical SMILES for (22-methyl-oxacyclotricos-2-yl) phosphono hydrogen phosphate is CC1CCCCCCCCCCCCCCCCCCCC(OP(=O)(O)OP(=O)(O)O)OC1.
What is the InChIKey of (22-methyl-oxacyclotricos-2-yl) phosphono hydrogen phosphate?
The InChIKey is DDFLRVURZDZVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48O8P2/c1-22-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-23(29-21-22)30-33(27,28)31-32(24,25)26/h22-23H,2-21H2,1H3,(H,27,28)(H2,24,25,26).
What are the key properties of (22-methyl-oxacyclotricos-2-yl) phosphono hydrogen phosphate?
(22-methyl-oxacyclotricos-2-yl) phosphono hydrogen phosphate has a molecular weight of 514.58 g/mol, XLogP of 7.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (22-methyl-oxacyclotricos-2-yl) phosphono hydrogen phosphate is sourced from PubChem (CID 87638673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).