[(3aR,6R)-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 134864704

IUPAC[(3aR,6R)-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)OC2C(OP(c3ccccc3)c3ccccc3)[C@@H](SC(C)(C)C)OC[C@H]2O1
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/t19-,20?,21?,22-/m1/s1
InChIKeySKXOBRWWYPIWKK-OVESXRPUSA-N
MW446.55 g/mol
LogP4.83
Rot. Bonds5

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

[(3aR,6R)-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 134864704) has the molecular formula C24H31O4PS and a molecular weight of 446.55 g/mol. Its IUPAC name is [(3aR,6R)-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[(3aR,6R)-6-tert-butylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-diphenylphosphane
PubChem CID134864704
Molecular FormulaC24H31O4PS
Molecular Weight446.55 g/mol
Exact Mass446.17
IUPAC Name[(3aR,6R)-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)OC2C(OP(c3ccccc3)c3ccccc3)[C@@H](SC(C)(C)C)OC[C@H]2O1
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/t19-,20?,21?,22-/m1/s1
InChIKeySKXOBRWWYPIWKK-OVESXRPUSA-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 [(3aR,6R)-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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6R)-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 [(3aR,6R)-6-tert-butylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-diphenylphosphane (CID 134864704) is [(3aR,6R)-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 [(3aR,6R)-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 [(3aR,6R)-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)OC2C(OP(c3ccccc3)c3ccccc3)[C@@H](SC(C)(C)C)OC[C@H]2O1.
What is the InChIKey of [(3aR,6R)-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-OVESXRPUSA-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/t19-,20?,21?,22-/m1/s1.
What are the key properties of [(3aR,6R)-6-tert-butylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-diphenylphosphane?
[(3aR,6R)-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 [(3aR,6R)-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 134864704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).