(3aR,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydrobenzo[g][2]benzofuran-1-one

C28H54O4Si2 — CID 11455027

IUPAC(3aR,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydrobenzo[g][2]benzofuran-1-one
SMILESCC(C)(C)[Si](C)(C)OC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)[C@H]1CC[C@H]1COC(=O)[C@@]12C
InChIInChI=1S/C28H54O4Si2/c1-24(2,3)33(10,11)31-19-26(7)21-15-14-20-18-30-23(29)28(20,9)27(21,8)17-16-22(26)32-34(12,13)25(4,5)6/h20-22H,14-19H2,1-13H3/t20-,21-,22-,26-,27-,28+/m0/s1
InChIKeyWBLQNPQGSQKCIG-ZIHGTXOFSA-N
MW510.91 g/mol
LogP7.79
Rot. Bonds5

About (3aR,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydrobenzo[g][2]benzofuran-1-one

(3aR,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydrobenzo[g][2]benzofuran-1-one (PubChem CID 11455027) has the molecular formula C28H54O4Si2 and a molecular weight of 510.91 g/mol. Its IUPAC name is (3aR,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydrobenzo[g][2]benzofuran-1-one.

Molecular Properties

Compound Name(3aR,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydrobenzo[g][2]benzofuran-1-one
PubChem CID11455027
Molecular FormulaC28H54O4Si2
Molecular Weight510.91 g/mol
Exact Mass510.36
IUPAC Name(3aR,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydrobenzo[g][2]benzofuran-1-one
SMILESCC(C)(C)[Si](C)(C)OC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)[C@H]1CC[C@H]1COC(=O)[C@@]12C
InChIInChI=1S/C28H54O4Si2/c1-24(2,3)33(10,11)31-19-26(7)21-15-14-20-18-30-23(29)28(20,9)27(21,8)17-16-22(26)32-34(12,13)25(4,5)6/h20-22H,14-19H2,1-13H3/t20-,21-,22-,26-,27-,28+/m0/s1
InChIKeyWBLQNPQGSQKCIG-ZIHGTXOFSA-N
XLogP7.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.91
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydrobenzo[g][2]benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydrobenzo[g][2]benzofuran-1-one?
The IUPAC name of (3aR,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydrobenzo[g][2]benzofuran-1-one (CID 11455027) is (3aR,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydrobenzo[g][2]benzofuran-1-one.
What is the SMILES notation for (3aR,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydrobenzo[g][2]benzofuran-1-one?
The canonical SMILES for (3aR,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydrobenzo[g][2]benzofuran-1-one is CC(C)(C)[Si](C)(C)OC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)[C@H]1CC[C@H]1COC(=O)[C@@]12C.
What is the InChIKey of (3aR,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydrobenzo[g][2]benzofuran-1-one?
The InChIKey is WBLQNPQGSQKCIG-ZIHGTXOFSA-N. The full InChI is InChI=1S/C28H54O4Si2/c1-24(2,3)33(10,11)31-19-26(7)21-15-14-20-18-30-23(29)28(20,9)27(21,8)17-16-22(26)32-34(12,13)25(4,5)6/h20-22H,14-19H2,1-13H3/t20-,21-,22-,26-,27-,28+/m0/s1.
What are the key properties of (3aR,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydrobenzo[g][2]benzofuran-1-one?
(3aR,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydrobenzo[g][2]benzofuran-1-one has a molecular weight of 510.91 g/mol, XLogP of 7.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydrobenzo[g][2]benzofuran-1-one is sourced from PubChem (CID 11455027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).