[(3aS,6S)-6-tert-butylsulfanyl-7-diphenylphosphanyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate

C27H35O6PS — CID 134835533

IUPAC[(3aS,6S)-6-tert-butylsulfanyl-7-diphenylphosphanyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](SC(C)(C)C)C(OP(c2ccccc2)c2ccccc2)C2OC(C)(C)O[C@@H]12
InChIInChI=1S/C27H35O6PS/c1-18(28)29-17-21-22-23(32-27(5,6)31-22)24(25(30-21)35-26(2,3)4)33-34(19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-25H,17H2,1-6H3/t21?,22-,23?,24?,25-/m0/s1
InChIKeyDLGJHKOAOSSFTC-BLYNBFPHSA-N
MW518.61 g/mol
LogP4.76
Rot. Bonds7

About [(3aS,6S)-6-tert-butylsulfanyl-7-diphenylphosphanyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate

[(3aS,6S)-6-tert-butylsulfanyl-7-diphenylphosphanyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate (PubChem CID 134835533) has the molecular formula C27H35O6PS and a molecular weight of 518.61 g/mol. Its IUPAC name is [(3aS,6S)-6-tert-butylsulfanyl-7-diphenylphosphanyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,6S)-6-tert-butylsulfanyl-7-diphenylphosphanyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
PubChem CID134835533
Molecular FormulaC27H35O6PS
Molecular Weight518.61 g/mol
Exact Mass518.19
IUPAC Name[(3aS,6S)-6-tert-butylsulfanyl-7-diphenylphosphanyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](SC(C)(C)C)C(OP(c2ccccc2)c2ccccc2)C2OC(C)(C)O[C@@H]12
InChIInChI=1S/C27H35O6PS/c1-18(28)29-17-21-22-23(32-27(5,6)31-22)24(25(30-21)35-26(2,3)4)33-34(19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-25H,17H2,1-6H3/t21?,22-,23?,24?,25-/m0/s1
InChIKeyDLGJHKOAOSSFTC-BLYNBFPHSA-N
XLogP4.76
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aS,6S)-6-tert-butylsulfanyl-7-diphenylphosphanyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6S)-6-tert-butylsulfanyl-7-diphenylphosphanyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate?
The IUPAC name of [(3aS,6S)-6-tert-butylsulfanyl-7-diphenylphosphanyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate (CID 134835533) is [(3aS,6S)-6-tert-butylsulfanyl-7-diphenylphosphanyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate.
What is the SMILES notation for [(3aS,6S)-6-tert-butylsulfanyl-7-diphenylphosphanyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate?
The canonical SMILES for [(3aS,6S)-6-tert-butylsulfanyl-7-diphenylphosphanyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate is CC(=O)OCC1O[C@@H](SC(C)(C)C)C(OP(c2ccccc2)c2ccccc2)C2OC(C)(C)O[C@@H]12.
What is the InChIKey of [(3aS,6S)-6-tert-butylsulfanyl-7-diphenylphosphanyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate?
The InChIKey is DLGJHKOAOSSFTC-BLYNBFPHSA-N. The full InChI is InChI=1S/C27H35O6PS/c1-18(28)29-17-21-22-23(32-27(5,6)31-22)24(25(30-21)35-26(2,3)4)33-34(19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-25H,17H2,1-6H3/t21?,22-,23?,24?,25-/m0/s1.
What are the key properties of [(3aS,6S)-6-tert-butylsulfanyl-7-diphenylphosphanyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate?
[(3aS,6S)-6-tert-butylsulfanyl-7-diphenylphosphanyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate has a molecular weight of 518.61 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6S)-6-tert-butylsulfanyl-7-diphenylphosphanyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate is sourced from PubChem (CID 134835533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).