[(4R,6S,7R)-7-diphenylphosphanyloxy-2,2-dimethyl-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate

C33H39O6PS — CID 11992815

IUPAC[(4R,6S,7R)-7-diphenylphosphanyloxy-2,2-dimethyl-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate
SMILESCc1ccc(S[C@@H]2O[C@H](COC(=O)C(C)(C)C)C3OC(C)(C)OC3[C@H]2OP(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H39O6PS/c1-22-17-19-25(20-18-22)41-30-29(39-40(23-13-9-7-10-14-23)24-15-11-8-12-16-24)28-27(37-33(5,6)38-28)26(36-30)21-35-31(34)32(2,3)4/h7-20,26-30H,21H2,1-6H3/t26-,27?,28?,29-,30+/m1/s1
InChIKeyKPIIFCSXCDQILE-KARJICKBSA-N
MW594.71 g/mol
LogP6.35
Rot. Bonds8

About [(4R,6S,7R)-7-diphenylphosphanyloxy-2,2-dimethyl-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate

[(4R,6S,7R)-7-diphenylphosphanyloxy-2,2-dimethyl-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11992815) has the molecular formula C33H39O6PS and a molecular weight of 594.71 g/mol. Its IUPAC name is [(4R,6S,7R)-7-diphenylphosphanyloxy-2,2-dimethyl-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4R,6S,7R)-7-diphenylphosphanyloxy-2,2-dimethyl-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate
PubChem CID11992815
Molecular FormulaC33H39O6PS
Molecular Weight594.71 g/mol
Exact Mass594.22
IUPAC Name[(4R,6S,7R)-7-diphenylphosphanyloxy-2,2-dimethyl-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate
SMILESCc1ccc(S[C@@H]2O[C@H](COC(=O)C(C)(C)C)C3OC(C)(C)OC3[C@H]2OP(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H39O6PS/c1-22-17-19-25(20-18-22)41-30-29(39-40(23-13-9-7-10-14-23)24-15-11-8-12-16-24)28-27(37-33(5,6)38-28)26(36-30)21-35-31(34)32(2,3)4/h7-20,26-30H,21H2,1-6H3/t26-,27?,28?,29-,30+/m1/s1
InChIKeyKPIIFCSXCDQILE-KARJICKBSA-N
XLogP6.35
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4R,6S,7R)-7-diphenylphosphanyloxy-2,2-dimethyl-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 10760724
(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 10005883
[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211
[(4R,6R)-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 59904753
[(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 163587991
[(3aS,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 177364849
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707
[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)-3-hydroxyoxan-2-yl]methyl benzoate
CID 14215274
(3aS,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 91310522
(3aS,6S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 58679030
[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 78160303
[(2R,3S,4S,5R,6S)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102308420

Frequently Asked Questions

What is the IUPAC name of [(4R,6S,7R)-7-diphenylphosphanyloxy-2,2-dimethyl-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4R,6S,7R)-7-diphenylphosphanyloxy-2,2-dimethyl-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate (CID 11992815) is [(4R,6S,7R)-7-diphenylphosphanyloxy-2,2-dimethyl-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4R,6S,7R)-7-diphenylphosphanyloxy-2,2-dimethyl-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4R,6S,7R)-7-diphenylphosphanyloxy-2,2-dimethyl-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate is Cc1ccc(S[C@@H]2O[C@H](COC(=O)C(C)(C)C)C3OC(C)(C)OC3[C@H]2OP(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(4R,6S,7R)-7-diphenylphosphanyloxy-2,2-dimethyl-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is KPIIFCSXCDQILE-KARJICKBSA-N. The full InChI is InChI=1S/C33H39O6PS/c1-22-17-19-25(20-18-22)41-30-29(39-40(23-13-9-7-10-14-23)24-15-11-8-12-16-24)28-27(37-33(5,6)38-28)26(36-30)21-35-31(34)32(2,3)4/h7-20,26-30H,21H2,1-6H3/t26-,27?,28?,29-,30+/m1/s1.
What are the key properties of [(4R,6S,7R)-7-diphenylphosphanyloxy-2,2-dimethyl-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate?
[(4R,6S,7R)-7-diphenylphosphanyloxy-2,2-dimethyl-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 594.71 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S,7R)-7-diphenylphosphanyloxy-2,2-dimethyl-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11992815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).