[(4R,5S)-5-[(3aR,4R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane

C26H42O6SSi — CID 102396780

IUPAC[(4R,5S)-5-[(3aR,4R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@H]([C@@H]2OC(Sc3ccccc3)C[C@H]3OC(C)(C)O[C@@H]23)[C@@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C26H42O6SSi/c1-24(2,3)34(8,9)27-16-19-22(32-26(6,7)30-19)23-21-18(29-25(4,5)31-21)15-20(28-23)33-17-13-11-10-12-14-17/h10-14,18-23H,15-16H2,1-9H3/t18-,19-,20?,21-,22+,23-/m1/s1
InChIKeyGQYXAUNZTLQZPM-HLMQGGIYSA-N
MW510.77 g/mol
LogP5.96
Rot. Bonds6

About [(4R,5S)-5-[(3aR,4R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane

[(4R,5S)-5-[(3aR,4R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 102396780) has the molecular formula C26H42O6SSi and a molecular weight of 510.77 g/mol. Its IUPAC name is [(4R,5S)-5-[(3aR,4R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(4R,5S)-5-[(3aR,4R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID102396780
Molecular FormulaC26H42O6SSi
Molecular Weight510.77 g/mol
Exact Mass510.25
IUPAC Name[(4R,5S)-5-[(3aR,4R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@H]([C@@H]2OC(Sc3ccccc3)C[C@H]3OC(C)(C)O[C@@H]23)[C@@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C26H42O6SSi/c1-24(2,3)34(8,9)27-16-19-22(32-26(6,7)30-19)23-21-18(29-25(4,5)31-21)15-20(28-23)33-17-13-11-10-12-14-17/h10-14,18-23H,15-16H2,1-9H3/t18-,19-,20?,21-,22+,23-/m1/s1
InChIKeyGQYXAUNZTLQZPM-HLMQGGIYSA-N
XLogP5.96
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.77
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4R,5S)-5-[(3aR,4R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane 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 [(4R,5S)-5-[(3aR,4R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(4R,5S)-5-[(3aR,4R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane (CID 102396780) is [(4R,5S)-5-[(3aR,4R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(4R,5S)-5-[(3aR,4R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(4R,5S)-5-[(3aR,4R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane is CC1(C)O[C@H]([C@@H]2OC(Sc3ccccc3)C[C@H]3OC(C)(C)O[C@@H]23)[C@@H](CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of [(4R,5S)-5-[(3aR,4R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is GQYXAUNZTLQZPM-HLMQGGIYSA-N. The full InChI is InChI=1S/C26H42O6SSi/c1-24(2,3)34(8,9)27-16-19-22(32-26(6,7)30-19)23-21-18(29-25(4,5)31-21)15-20(28-23)33-17-13-11-10-12-14-17/h10-14,18-23H,15-16H2,1-9H3/t18-,19-,20?,21-,22+,23-/m1/s1.
What are the key properties of [(4R,5S)-5-[(3aR,4R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane?
[(4R,5S)-5-[(3aR,4R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 510.77 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-5-[(3aR,4R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 102396780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).