[2-[(2,3,4,5,6-pentaphosphonatooxycyclohexyl)oxymethoxy]-3,4,5,6-tetraphosphonatooxycyclohexyl] phosphate

C13H14O42P10-20 — CID 162477310

IUPAC[2-[(2,3,4,5,6-pentaphosphonatooxycyclohexyl)oxymethoxy]-3,4,5,6-tetraphosphonatooxycyclohexyl] phosphate
SMILESO=P([O-])([O-])OC1C(OCOC2C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C2OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C1OP(=O)([O-])[O-]
InChIInChI=1S/C13H34O42P10/c14-56(15,16)46-4-2(5(47-57(17,18)19)9(51-61(29,30)31)12(54-64(38,39)40)8(4)50-60(26,27)28)44-1-45-3-6(48-58(20,21)22)10(52-62(32,33)34)13(55-65(41,42)43)11(53-63(35,36)37)7(3)49-59(23,24)25/h2-13H,1H2,(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)(H2,35,36,37)(H2,38,39,40)(H2,41,42,43)/p-20
InChIKeyZZZCGPYPOCVYOO-UHFFFAOYSA-A
MW1151.95 g/mol
LogP-18.12
Rot. Bonds24

About [2-[(2,3,4,5,6-pentaphosphonatooxycyclohexyl)oxymethoxy]-3,4,5,6-tetraphosphonatooxycyclohexyl] phosphate

[2-[(2,3,4,5,6-pentaphosphonatooxycyclohexyl)oxymethoxy]-3,4,5,6-tetraphosphonatooxycyclohexyl] phosphate (PubChem CID 162477310) has the molecular formula C13H14O42P10-20 and a molecular weight of 1151.95 g/mol. Its IUPAC name is [2-[(2,3,4,5,6-pentaphosphonatooxycyclohexyl)oxymethoxy]-3,4,5,6-tetraphosphonatooxycyclohexyl] phosphate.

Molecular Properties

Compound Name[2-[(2,3,4,5,6-pentaphosphonatooxycyclohexyl)oxymethoxy]-3,4,5,6-tetraphosphonatooxycyclohexyl] phosphate
PubChem CID162477310
Molecular FormulaC13H14O42P10-20
Molecular Weight1151.95 g/mol
Exact Mass1151.64
IUPAC Name[2-[(2,3,4,5,6-pentaphosphonatooxycyclohexyl)oxymethoxy]-3,4,5,6-tetraphosphonatooxycyclohexyl] phosphate
SMILESO=P([O-])([O-])OC1C(OCOC2C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C2OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C1OP(=O)([O-])[O-]
InChIInChI=1S/C13H34O42P10/c14-56(15,16)46-4-2(5(47-57(17,18)19)9(51-61(29,30)31)12(54-64(38,39)40)8(4)50-60(26,27)28)44-1-45-3-6(48-58(20,21)22)10(52-62(32,33)34)13(55-65(41,42)43)11(53-63(35,36)37)7(3)49-59(23,24)25/h2-13H,1H2,(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)(H2,35,36,37)(H2,38,39,40)(H2,41,42,43)/p-20
InChIKeyZZZCGPYPOCVYOO-UHFFFAOYSA-A
XLogP-18.12
TPSA742.66 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001151.95
LogP ≤ 5-18.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2,3,4,5,6-pentaphosphonatooxycyclohexyl)oxymethoxy]-3,4,5,6-tetraphosphonatooxycyclohexyl] phosphate?
The IUPAC name of [2-[(2,3,4,5,6-pentaphosphonatooxycyclohexyl)oxymethoxy]-3,4,5,6-tetraphosphonatooxycyclohexyl] phosphate (CID 162477310) is [2-[(2,3,4,5,6-pentaphosphonatooxycyclohexyl)oxymethoxy]-3,4,5,6-tetraphosphonatooxycyclohexyl] phosphate.
What is the SMILES notation for [2-[(2,3,4,5,6-pentaphosphonatooxycyclohexyl)oxymethoxy]-3,4,5,6-tetraphosphonatooxycyclohexyl] phosphate?
The canonical SMILES for [2-[(2,3,4,5,6-pentaphosphonatooxycyclohexyl)oxymethoxy]-3,4,5,6-tetraphosphonatooxycyclohexyl] phosphate is O=P([O-])([O-])OC1C(OCOC2C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C2OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C1OP(=O)([O-])[O-].
What is the InChIKey of [2-[(2,3,4,5,6-pentaphosphonatooxycyclohexyl)oxymethoxy]-3,4,5,6-tetraphosphonatooxycyclohexyl] phosphate?
The InChIKey is ZZZCGPYPOCVYOO-UHFFFAOYSA-A. The full InChI is InChI=1S/C13H34O42P10/c14-56(15,16)46-4-2(5(47-57(17,18)19)9(51-61(29,30)31)12(54-64(38,39)40)8(4)50-60(26,27)28)44-1-45-3-6(48-58(20,21)22)10(52-62(32,33)34)13(55-65(41,42)43)11(53-63(35,36)37)7(3)49-59(23,24)25/h2-13H,1H2,(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)(H2,35,36,37)(H2,38,39,40)(H2,41,42,43)/p-20.
What are the key properties of [2-[(2,3,4,5,6-pentaphosphonatooxycyclohexyl)oxymethoxy]-3,4,5,6-tetraphosphonatooxycyclohexyl] phosphate?
[2-[(2,3,4,5,6-pentaphosphonatooxycyclohexyl)oxymethoxy]-3,4,5,6-tetraphosphonatooxycyclohexyl] phosphate has a molecular weight of 1151.95 g/mol, XLogP of -18.12, 24 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3,4,5,6-pentaphosphonatooxycyclohexyl)oxymethoxy]-3,4,5,6-tetraphosphonatooxycyclohexyl] phosphate is sourced from PubChem (CID 162477310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).