3,9-bis[(2-butan-2-ylphenyl)methoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane

C27H38O6P2 — CID 87909815

IUPAC3,9-bis[(2-butan-2-ylphenyl)methoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
SMILESCCC(C)c1ccccc1COP1OCC2(CO1)COP(OCc1ccccc1C(C)CC)OC2
InChIInChI=1S/C27H38O6P2/c1-5-21(3)25-13-9-7-11-23(25)15-28-34-30-17-27(18-31-34)19-32-35(33-20-27)29-16-24-12-8-10-14-26(24)22(4)6-2/h7-14,21-22H,5-6,15-20H2,1-4H3
InChIKeySFVUIAYLEDZITA-UHFFFAOYSA-N
MW520.54 g/mol
LogP7.98
Rot. Bonds10

About 3,9-bis[(2-butan-2-ylphenyl)methoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane

3,9-bis[(2-butan-2-ylphenyl)methoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (PubChem CID 87909815) has the molecular formula C27H38O6P2 and a molecular weight of 520.54 g/mol. Its IUPAC name is 3,9-bis[(2-butan-2-ylphenyl)methoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.

Molecular Properties

Compound Name3,9-bis[(2-butan-2-ylphenyl)methoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
PubChem CID87909815
Molecular FormulaC27H38O6P2
Molecular Weight520.54 g/mol
Exact Mass520.21
IUPAC Name3,9-bis[(2-butan-2-ylphenyl)methoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
SMILESCCC(C)c1ccccc1COP1OCC2(CO1)COP(OCc1ccccc1C(C)CC)OC2
InChIInChI=1S/C27H38O6P2/c1-5-21(3)25-13-9-7-11-23(25)15-28-34-30-17-27(18-31-34)19-32-35(33-20-27)29-16-24-12-8-10-14-26(24)22(4)6-2/h7-14,21-22H,5-6,15-20H2,1-4H3
InChIKeySFVUIAYLEDZITA-UHFFFAOYSA-N
XLogP7.98
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,9-bis[(2-butan-2-ylphenyl)methoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The IUPAC name of 3,9-bis[(2-butan-2-ylphenyl)methoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (CID 87909815) is 3,9-bis[(2-butan-2-ylphenyl)methoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.
What is the SMILES notation for 3,9-bis[(2-butan-2-ylphenyl)methoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The canonical SMILES for 3,9-bis[(2-butan-2-ylphenyl)methoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is CCC(C)c1ccccc1COP1OCC2(CO1)COP(OCc1ccccc1C(C)CC)OC2.
What is the InChIKey of 3,9-bis[(2-butan-2-ylphenyl)methoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The InChIKey is SFVUIAYLEDZITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O6P2/c1-5-21(3)25-13-9-7-11-23(25)15-28-34-30-17-27(18-31-34)19-32-35(33-20-27)29-16-24-12-8-10-14-26(24)22(4)6-2/h7-14,21-22H,5-6,15-20H2,1-4H3.
What are the key properties of 3,9-bis[(2-butan-2-ylphenyl)methoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
3,9-bis[(2-butan-2-ylphenyl)methoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane has a molecular weight of 520.54 g/mol, XLogP of 7.98, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis[(2-butan-2-ylphenyl)methoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is sourced from PubChem (CID 87909815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).