(1aS,2aS,4S,6aS,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6a,7a-trimethyl-1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxiren-7-one

C26H50O4Si2 — CID 134945192

IUPAC(1aS,2aS,4S,6aS,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6a,7a-trimethyl-1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxiren-7-one
SMILESCC1(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)C(=O)[C@@]3(C)O[C@H]3C[C@@H]12
InChIInChI=1S/C26H50O4Si2/c1-22(2,3)31(10,11)28-17-25(8)18-16-20-26(9,29-20)21(27)24(18,7)15-14-19(25)30-32(12,13)23(4,5)6/h18-20H,14-17H2,1-13H3/t18-,19+,20+,24+,25?,26+/m1/s1
InChIKeyLDOFPORGRSRGNK-JHHQGWATSA-N
MW482.85 g/mol
LogP6.95
Rot. Bonds5

About (1aS,2aS,4S,6aS,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6a,7a-trimethyl-1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxiren-7-one

(1aS,2aS,4S,6aS,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6a,7a-trimethyl-1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxiren-7-one (PubChem CID 134945192) has the molecular formula C26H50O4Si2 and a molecular weight of 482.85 g/mol. Its IUPAC name is (1aS,2aS,4S,6aS,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6a,7a-trimethyl-1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxiren-7-one.

Molecular Properties

Compound Name(1aS,2aS,4S,6aS,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6a,7a-trimethyl-1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxiren-7-one
PubChem CID134945192
Molecular FormulaC26H50O4Si2
Molecular Weight482.85 g/mol
Exact Mass482.32
IUPAC Name(1aS,2aS,4S,6aS,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6a,7a-trimethyl-1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxiren-7-one
SMILESCC1(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)C(=O)[C@@]3(C)O[C@H]3C[C@@H]12
InChIInChI=1S/C26H50O4Si2/c1-22(2,3)31(10,11)28-17-25(8)18-16-20-26(9,29-20)21(27)24(18,7)15-14-19(25)30-32(12,13)23(4,5)6/h18-20H,14-17H2,1-13H3/t18-,19+,20+,24+,25?,26+/m1/s1
InChIKeyLDOFPORGRSRGNK-JHHQGWATSA-N
XLogP6.95
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.85
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1aS,2aS,4S,6aS,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6a,7a-trimethyl-1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxiren-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,2aS,4S,6aS,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6a,7a-trimethyl-1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxiren-7-one?
The IUPAC name of (1aS,2aS,4S,6aS,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6a,7a-trimethyl-1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxiren-7-one (CID 134945192) is (1aS,2aS,4S,6aS,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6a,7a-trimethyl-1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxiren-7-one.
What is the SMILES notation for (1aS,2aS,4S,6aS,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6a,7a-trimethyl-1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxiren-7-one?
The canonical SMILES for (1aS,2aS,4S,6aS,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6a,7a-trimethyl-1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxiren-7-one is CC1(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)C(=O)[C@@]3(C)O[C@H]3C[C@@H]12.
What is the InChIKey of (1aS,2aS,4S,6aS,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6a,7a-trimethyl-1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxiren-7-one?
The InChIKey is LDOFPORGRSRGNK-JHHQGWATSA-N. The full InChI is InChI=1S/C26H50O4Si2/c1-22(2,3)31(10,11)28-17-25(8)18-16-20-26(9,29-20)21(27)24(18,7)15-14-19(25)30-32(12,13)23(4,5)6/h18-20H,14-17H2,1-13H3/t18-,19+,20+,24+,25?,26+/m1/s1.
What are the key properties of (1aS,2aS,4S,6aS,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6a,7a-trimethyl-1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxiren-7-one?
(1aS,2aS,4S,6aS,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6a,7a-trimethyl-1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxiren-7-one has a molecular weight of 482.85 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2aS,4S,6aS,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6a,7a-trimethyl-1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxiren-7-one is sourced from PubChem (CID 134945192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).