(6-tert-butylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy-diphenylphosphane

C24H31O4PS — CID 73171902

IUPAC(6-tert-butylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy-diphenylphosphane
SMILESCC1(C)OC2COC(SC(C)(C)C)C(OP(c3ccccc3)c3ccccc3)C2O1
InChIInChI=1S/C24H31O4PS/c1-23(2,3)30-22-21(20-19(16-25-22)26-24(4,5)27-20)28-29(17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-15,19-22H,16H2,1-5H3
InChIKeySKXOBRWWYPIWKK-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.83
Rot. Bonds5

About (6-tert-butylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy-diphenylphosphane

(6-tert-butylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy-diphenylphosphane (PubChem CID 73171902) has the molecular formula C24H31O4PS and a molecular weight of 446.55 g/mol. Its IUPAC name is (6-tert-butylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy-diphenylphosphane.

Molecular Properties

Compound Name(6-tert-butylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy-diphenylphosphane
PubChem CID73171902
Molecular FormulaC24H31O4PS
Molecular Weight446.55 g/mol
Exact Mass446.17
IUPAC Name(6-tert-butylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy-diphenylphosphane
SMILESCC1(C)OC2COC(SC(C)(C)C)C(OP(c3ccccc3)c3ccccc3)C2O1
InChIInChI=1S/C24H31O4PS/c1-23(2,3)30-22-21(20-19(16-25-22)26-24(4,5)27-20)28-29(17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-15,19-22H,16H2,1-5H3
InChIKeySKXOBRWWYPIWKK-UHFFFAOYSA-N
XLogP4.83
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6-tert-butylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy-diphenylphosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6-tert-butylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy-diphenylphosphane?
The IUPAC name of (6-tert-butylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy-diphenylphosphane (CID 73171902) is (6-tert-butylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy-diphenylphosphane.
What is the SMILES notation for (6-tert-butylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy-diphenylphosphane?
The canonical SMILES for (6-tert-butylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy-diphenylphosphane is CC1(C)OC2COC(SC(C)(C)C)C(OP(c3ccccc3)c3ccccc3)C2O1.
What is the InChIKey of (6-tert-butylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy-diphenylphosphane?
The InChIKey is SKXOBRWWYPIWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31O4PS/c1-23(2,3)30-22-21(20-19(16-25-22)26-24(4,5)27-20)28-29(17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-15,19-22H,16H2,1-5H3.
What are the key properties of (6-tert-butylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy-diphenylphosphane?
(6-tert-butylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy-diphenylphosphane has a molecular weight of 446.55 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-tert-butylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy-diphenylphosphane is sourced from PubChem (CID 73171902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).