(3'aS,4'R,8'R,8'aR)-4'-[tert-butyl(dimethyl)silyl]oxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol

C19H36O4S2Si — CID 100948349

IUPAC(3'aS,4'R,8'R,8'aR)-4'-[tert-butyl(dimethyl)silyl]oxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol
SMILESCC1(C)O[C@H]2[C@H](O1)[C@H](O[Si](C)(C)C(C)(C)C)CC1(C[C@H]2O)SCCCS1
InChIInChI=1S/C19H36O4S2Si/c1-17(2,3)26(6,7)23-14-12-19(24-9-8-10-25-19)11-13(20)15-16(14)22-18(4,5)21-15/h13-16,20H,8-12H2,1-7H3/t13-,14-,15-,16-/m1/s1
InChIKeyRNOSNUWJYYMYLW-KLHDSHLOSA-N
MW420.71 g/mol
LogP4.62
Rot. Bonds2

About (3'aS,4'R,8'R,8'aR)-4'-[tert-butyl(dimethyl)silyl]oxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol

(3'aS,4'R,8'R,8'aR)-4'-[tert-butyl(dimethyl)silyl]oxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol (PubChem CID 100948349) has the molecular formula C19H36O4S2Si and a molecular weight of 420.71 g/mol. Its IUPAC name is (3'aS,4'R,8'R,8'aR)-4'-[tert-butyl(dimethyl)silyl]oxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol.

Molecular Properties

Compound Name(3'aS,4'R,8'R,8'aR)-4'-[tert-butyl(dimethyl)silyl]oxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol
PubChem CID100948349
Molecular FormulaC19H36O4S2Si
Molecular Weight420.71 g/mol
Exact Mass420.18
IUPAC Name(3'aS,4'R,8'R,8'aR)-4'-[tert-butyl(dimethyl)silyl]oxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol
SMILESCC1(C)O[C@H]2[C@H](O1)[C@H](O[Si](C)(C)C(C)(C)C)CC1(C[C@H]2O)SCCCS1
InChIInChI=1S/C19H36O4S2Si/c1-17(2,3)26(6,7)23-14-12-19(24-9-8-10-25-19)11-13(20)15-16(14)22-18(4,5)21-15/h13-16,20H,8-12H2,1-7H3/t13-,14-,15-,16-/m1/s1
InChIKeyRNOSNUWJYYMYLW-KLHDSHLOSA-N
XLogP4.62
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.71
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3'aS,4'R,8'R,8'aR)-4'-[tert-butyl(dimethyl)silyl]oxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aS,4'R,8'R,8'aR)-4'-[tert-butyl(dimethyl)silyl]oxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol?
The IUPAC name of (3'aS,4'R,8'R,8'aR)-4'-[tert-butyl(dimethyl)silyl]oxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol (CID 100948349) is (3'aS,4'R,8'R,8'aR)-4'-[tert-butyl(dimethyl)silyl]oxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol.
What is the SMILES notation for (3'aS,4'R,8'R,8'aR)-4'-[tert-butyl(dimethyl)silyl]oxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol?
The canonical SMILES for (3'aS,4'R,8'R,8'aR)-4'-[tert-butyl(dimethyl)silyl]oxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol is CC1(C)O[C@H]2[C@H](O1)[C@H](O[Si](C)(C)C(C)(C)C)CC1(C[C@H]2O)SCCCS1.
What is the InChIKey of (3'aS,4'R,8'R,8'aR)-4'-[tert-butyl(dimethyl)silyl]oxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol?
The InChIKey is RNOSNUWJYYMYLW-KLHDSHLOSA-N. The full InChI is InChI=1S/C19H36O4S2Si/c1-17(2,3)26(6,7)23-14-12-19(24-9-8-10-25-19)11-13(20)15-16(14)22-18(4,5)21-15/h13-16,20H,8-12H2,1-7H3/t13-,14-,15-,16-/m1/s1.
What are the key properties of (3'aS,4'R,8'R,8'aR)-4'-[tert-butyl(dimethyl)silyl]oxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol?
(3'aS,4'R,8'R,8'aR)-4'-[tert-butyl(dimethyl)silyl]oxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol has a molecular weight of 420.71 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,4'R,8'R,8'aR)-4'-[tert-butyl(dimethyl)silyl]oxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol is sourced from PubChem (CID 100948349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).