(3'aR,4R,4'R,6'S,7'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-5'-one

C21H38O8Si — CID 11640886

IUPAC(3'aR,4R,4'R,6'S,7'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-5'-one
SMILESCOCO[C@@H]1C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@]12COC(C)(C)O2
InChIInChI=1S/C21H38O8Si/c1-18(2,3)30(9,10)28-14-13(22)16(24-12-23-8)21(11-25-19(4,5)29-21)17-15(14)26-20(6,7)27-17/h14-17H,11-12H2,1-10H3/t14-,15-,16+,17-,21-/m0/s1
InChIKeyBNXIFWRNXSAYBX-QYRAFCHESA-N
MW446.61 g/mol
LogP2.99
Rot. Bonds5

About (3'aR,4R,4'R,6'S,7'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-5'-one

(3'aR,4R,4'R,6'S,7'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-5'-one (PubChem CID 11640886) has the molecular formula C21H38O8Si and a molecular weight of 446.61 g/mol. Its IUPAC name is (3'aR,4R,4'R,6'S,7'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-5'-one.

Molecular Properties

Compound Name(3'aR,4R,4'R,6'S,7'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-5'-one
PubChem CID11640886
Molecular FormulaC21H38O8Si
Molecular Weight446.61 g/mol
Exact Mass446.23
IUPAC Name(3'aR,4R,4'R,6'S,7'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-5'-one
SMILESCOCO[C@@H]1C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@]12COC(C)(C)O2
InChIInChI=1S/C21H38O8Si/c1-18(2,3)30(9,10)28-14-13(22)16(24-12-23-8)21(11-25-19(4,5)29-21)17-15(14)26-20(6,7)27-17/h14-17H,11-12H2,1-10H3/t14-,15-,16+,17-,21-/m0/s1
InChIKeyBNXIFWRNXSAYBX-QYRAFCHESA-N
XLogP2.99
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3'aR,4R,4'R,6'S,7'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-5'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aR,4R,4'R,6'S,7'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-5'-one?
The IUPAC name of (3'aR,4R,4'R,6'S,7'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-5'-one (CID 11640886) is (3'aR,4R,4'R,6'S,7'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-5'-one.
What is the SMILES notation for (3'aR,4R,4'R,6'S,7'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-5'-one?
The canonical SMILES for (3'aR,4R,4'R,6'S,7'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-5'-one is COCO[C@@H]1C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@]12COC(C)(C)O2.
What is the InChIKey of (3'aR,4R,4'R,6'S,7'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-5'-one?
The InChIKey is BNXIFWRNXSAYBX-QYRAFCHESA-N. The full InChI is InChI=1S/C21H38O8Si/c1-18(2,3)30(9,10)28-14-13(22)16(24-12-23-8)21(11-25-19(4,5)29-21)17-15(14)26-20(6,7)27-17/h14-17H,11-12H2,1-10H3/t14-,15-,16+,17-,21-/m0/s1.
What are the key properties of (3'aR,4R,4'R,6'S,7'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-5'-one?
(3'aR,4R,4'R,6'S,7'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-5'-one has a molecular weight of 446.61 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4R,4'R,6'S,7'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-5'-one is sourced from PubChem (CID 11640886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).