(3-dimethoxyphosphoryloxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-9-yl) dimethyl phosphate

C9H20O12P4 — CID 164758612

IUPAC(3-dimethoxyphosphoryloxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-9-yl) dimethyl phosphate
SMILESCOP(=O)(OC)OP1OCC2(CO1)COP(OP(=O)(OC)OC)OC2
InChIInChI=1S/C9H20O12P4/c1-12-24(10,13-2)20-22-16-5-9(6-17-22)7-18-23(19-8-9)21-25(11,14-3)15-4/h5-8H2,1-4H3
InChIKeyVBTSIHKDGIRUAG-UHFFFAOYSA-N
MW444.14 g/mol
LogP3.36
Rot. Bonds8

About (3-dimethoxyphosphoryloxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-9-yl) dimethyl phosphate

(3-dimethoxyphosphoryloxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-9-yl) dimethyl phosphate (PubChem CID 164758612) has the molecular formula C9H20O12P4 and a molecular weight of 444.14 g/mol. Its IUPAC name is (3-dimethoxyphosphoryloxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-9-yl) dimethyl phosphate.

Molecular Properties

Compound Name(3-dimethoxyphosphoryloxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-9-yl) dimethyl phosphate
PubChem CID164758612
Molecular FormulaC9H20O12P4
Molecular Weight444.14 g/mol
Exact Mass443.99
IUPAC Name(3-dimethoxyphosphoryloxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-9-yl) dimethyl phosphate
SMILESCOP(=O)(OC)OP1OCC2(CO1)COP(OP(=O)(OC)OC)OC2
InChIInChI=1S/C9H20O12P4/c1-12-24(10,13-2)20-22-16-5-9(6-17-22)7-18-23(19-8-9)21-25(11,14-3)15-4/h5-8H2,1-4H3
InChIKeyVBTSIHKDGIRUAG-UHFFFAOYSA-N
XLogP3.36
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.14
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-dimethoxyphosphoryloxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-9-yl) dimethyl phosphate?
The IUPAC name of (3-dimethoxyphosphoryloxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-9-yl) dimethyl phosphate (CID 164758612) is (3-dimethoxyphosphoryloxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-9-yl) dimethyl phosphate.
What is the SMILES notation for (3-dimethoxyphosphoryloxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-9-yl) dimethyl phosphate?
The canonical SMILES for (3-dimethoxyphosphoryloxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-9-yl) dimethyl phosphate is COP(=O)(OC)OP1OCC2(CO1)COP(OP(=O)(OC)OC)OC2.
What is the InChIKey of (3-dimethoxyphosphoryloxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-9-yl) dimethyl phosphate?
The InChIKey is VBTSIHKDGIRUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O12P4/c1-12-24(10,13-2)20-22-16-5-9(6-17-22)7-18-23(19-8-9)21-25(11,14-3)15-4/h5-8H2,1-4H3.
What are the key properties of (3-dimethoxyphosphoryloxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-9-yl) dimethyl phosphate?
(3-dimethoxyphosphoryloxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-9-yl) dimethyl phosphate has a molecular weight of 444.14 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3-dimethoxyphosphoryloxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-9-yl) dimethyl phosphate is sourced from PubChem (CID 164758612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).