11-(diphosphanyloxy)-3,8,8,10,12,16-hexamethyl-7-phosphanyloxy-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C21H39O6P3 — CID 59887208

IUPAC11-(diphosphanyloxy)-3,8,8,10,12,16-hexamethyl-7-phosphanyloxy-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC1CC2OC2(C)CCCC(C)C(OPP)C(C)C(=O)C(C)(C)C(OP)CC(=O)O1
InChIInChI=1S/C21H39O6P3/c1-12-8-7-9-21(6)16(25-21)10-13(2)24-17(22)11-15(26-28)20(4,5)19(23)14(3)18(12)27-30-29/h12-16,18,30H,7-11,28-29H2,1-6H3
InChIKeyYHJJSTMMQOILNP-UHFFFAOYSA-N
MW480.46 g/mol
LogP4.85
Rot. Bonds3

About 11-(diphosphanyloxy)-3,8,8,10,12,16-hexamethyl-7-phosphanyloxy-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

11-(diphosphanyloxy)-3,8,8,10,12,16-hexamethyl-7-phosphanyloxy-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 59887208) has the molecular formula C21H39O6P3 and a molecular weight of 480.46 g/mol. Its IUPAC name is 11-(diphosphanyloxy)-3,8,8,10,12,16-hexamethyl-7-phosphanyloxy-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name11-(diphosphanyloxy)-3,8,8,10,12,16-hexamethyl-7-phosphanyloxy-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID59887208
Molecular FormulaC21H39O6P3
Molecular Weight480.46 g/mol
Exact Mass480.20
IUPAC Name11-(diphosphanyloxy)-3,8,8,10,12,16-hexamethyl-7-phosphanyloxy-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC1CC2OC2(C)CCCC(C)C(OPP)C(C)C(=O)C(C)(C)C(OP)CC(=O)O1
InChIInChI=1S/C21H39O6P3/c1-12-8-7-9-21(6)16(25-21)10-13(2)24-17(22)11-15(26-28)20(4,5)19(23)14(3)18(12)27-30-29/h12-16,18,30H,7-11,28-29H2,1-6H3
InChIKeyYHJJSTMMQOILNP-UHFFFAOYSA-N
XLogP4.85
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-(diphosphanyloxy)-3,8,8,10,12,16-hexamethyl-7-phosphanyloxy-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of 11-(diphosphanyloxy)-3,8,8,10,12,16-hexamethyl-7-phosphanyloxy-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 59887208) is 11-(diphosphanyloxy)-3,8,8,10,12,16-hexamethyl-7-phosphanyloxy-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for 11-(diphosphanyloxy)-3,8,8,10,12,16-hexamethyl-7-phosphanyloxy-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for 11-(diphosphanyloxy)-3,8,8,10,12,16-hexamethyl-7-phosphanyloxy-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CC1CC2OC2(C)CCCC(C)C(OPP)C(C)C(=O)C(C)(C)C(OP)CC(=O)O1.
What is the InChIKey of 11-(diphosphanyloxy)-3,8,8,10,12,16-hexamethyl-7-phosphanyloxy-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is YHJJSTMMQOILNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39O6P3/c1-12-8-7-9-21(6)16(25-21)10-13(2)24-17(22)11-15(26-28)20(4,5)19(23)14(3)18(12)27-30-29/h12-16,18,30H,7-11,28-29H2,1-6H3.
What are the key properties of 11-(diphosphanyloxy)-3,8,8,10,12,16-hexamethyl-7-phosphanyloxy-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
11-(diphosphanyloxy)-3,8,8,10,12,16-hexamethyl-7-phosphanyloxy-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 480.46 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(diphosphanyloxy)-3,8,8,10,12,16-hexamethyl-7-phosphanyloxy-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 59887208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).