(3'aR,4S,7'S,7'aR)-2,2,2'-trimethyl-7'-triphenylsilyloxyspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-thiol

C29H32O6SSi — CID 134936342

About (3'aR,4S,7'S,7'aR)-2,2,2'-trimethyl-7'-triphenylsilyloxyspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-thiol

(3'aR,4S,7'S,7'aR)-2,2,2'-trimethyl-7'-triphenylsilyloxyspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-thiol (PubChem CID 134936342) has the molecular formula C29H32O6SSi and a molecular weight of 536.72 g/mol. Its IUPAC name is (3'aR,4S,7'S,7'aR)-2,2,2'-trimethyl-7'-triphenylsilyloxyspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-thiol.

Molecular Properties

• Compound Name: (3'aR,4S,7'S,7'aR)-2,2,2'-trimethyl-7'-triphenylsilyloxyspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-thiol
• PubChem CID: 134936342
• Molecular Formula: C29H32O6SSi
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.17
• IUPAC Name: (3'aR,4S,7'S,7'aR)-2,2,2'-trimethyl-7'-triphenylsilyloxyspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-thiol
• SMILES: CC1O[C@@H]2[C@@H](CO[C@]3(COC(C)(C)O3)[C@]2(S)O[Si](c2ccccc2)(c2ccccc2)c2ccccc2)O1
• InChI: InChI=1S/C29H32O6SSi/c1-21-32-25-19-30-28(20-31-27(2,3)34-28)29(36,26(25)33-21)35-37(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,21,25-26,36H,19-20H2,1-3H3/t21?,25-,26-,28+,29+/m1/s1
• InChIKey: UHSDABHBSCSSCY-GEOVRIEQSA-N
• XLogP: 2.94
• TPSA: 55.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3'aR,4S,7'S,7'aR)-2,2,2'-trimethyl-7'-triphenylsilyloxyspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-thiol?

The IUPAC name of (3'aR,4S,7'S,7'aR)-2,2,2'-trimethyl-7'-triphenylsilyloxyspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-thiol (CID 134936342) is (3'aR,4S,7'S,7'aR)-2,2,2'-trimethyl-7'-triphenylsilyloxyspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-thiol.

What is the SMILES notation for (3'aR,4S,7'S,7'aR)-2,2,2'-trimethyl-7'-triphenylsilyloxyspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-thiol?

The canonical SMILES for (3'aR,4S,7'S,7'aR)-2,2,2'-trimethyl-7'-triphenylsilyloxyspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-thiol is CC1O[C@@H]2[C@@H](CO[C@]3(COC(C)(C)O3)[C@]2(S)O[Si](c2ccccc2)(c2ccccc2)c2ccccc2)O1.

What is the InChIKey of (3'aR,4S,7'S,7'aR)-2,2,2'-trimethyl-7'-triphenylsilyloxyspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-thiol?

The InChIKey is UHSDABHBSCSSCY-GEOVRIEQSA-N. The full InChI is InChI=1S/C29H32O6SSi/c1-21-32-25-19-30-28(20-31-27(2,3)34-28)29(36,26(25)33-21)35-37(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,21,25-26,36H,19-20H2,1-3H3/t21?,25-,26-,28+,29+/m1/s1.

What are the key properties of (3'aR,4S,7'S,7'aR)-2,2,2'-trimethyl-7'-triphenylsilyloxyspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-thiol?

(3'aR,4S,7'S,7'aR)-2,2,2'-trimethyl-7'-triphenylsilyloxyspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-thiol has a molecular weight of 536.72 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3'aR,4S,7'S,7'aR)-2,2,2'-trimethyl-7'-triphenylsilyloxyspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-thiol is sourced from PubChem (CID 134936342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).