methyl (3aS,6S,6aS)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3a,4,6,6a-tetrahydro-3H-pentalene-1-carboxylate

C20H34O5Si — CID 102053681

IUPACmethyl (3aS,6S,6aS)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3a,4,6,6a-tetrahydro-3H-pentalene-1-carboxylate
SMILESCOC(=O)C1=C(OC(C)=O)C[C@@H]2CC(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]12
InChIInChI=1S/C20H34O5Si/c1-12(21)24-14-10-13-11-20(5,6)17(15(13)16(14)18(22)23-7)25-26(8,9)19(2,3)4/h13,15,17H,10-11H2,1-9H3/t13-,15+,17+/m1/s1
InChIKeyONTZOLYCVFORLX-KMFMINBZSA-N
MW382.57 g/mol
LogP4.43
Rot. Bonds4

About methyl (3aS,6S,6aS)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3a,4,6,6a-tetrahydro-3H-pentalene-1-carboxylate

methyl (3aS,6S,6aS)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3a,4,6,6a-tetrahydro-3H-pentalene-1-carboxylate (PubChem CID 102053681) has the molecular formula C20H34O5Si and a molecular weight of 382.57 g/mol. Its IUPAC name is methyl (3aS,6S,6aS)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3a,4,6,6a-tetrahydro-3H-pentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6S,6aS)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3a,4,6,6a-tetrahydro-3H-pentalene-1-carboxylate
PubChem CID102053681
Molecular FormulaC20H34O5Si
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Namemethyl (3aS,6S,6aS)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3a,4,6,6a-tetrahydro-3H-pentalene-1-carboxylate
SMILESCOC(=O)C1=C(OC(C)=O)C[C@@H]2CC(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]12
InChIInChI=1S/C20H34O5Si/c1-12(21)24-14-10-13-11-20(5,6)17(15(13)16(14)18(22)23-7)25-26(8,9)19(2,3)4/h13,15,17H,10-11H2,1-9H3/t13-,15+,17+/m1/s1
InChIKeyONTZOLYCVFORLX-KMFMINBZSA-N
XLogP4.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3aS,6S,6aS)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3a,4,6,6a-tetrahydro-3H-pentalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6S,6aS)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3a,4,6,6a-tetrahydro-3H-pentalene-1-carboxylate?
The IUPAC name of methyl (3aS,6S,6aS)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3a,4,6,6a-tetrahydro-3H-pentalene-1-carboxylate (CID 102053681) is methyl (3aS,6S,6aS)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3a,4,6,6a-tetrahydro-3H-pentalene-1-carboxylate.
What is the SMILES notation for methyl (3aS,6S,6aS)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3a,4,6,6a-tetrahydro-3H-pentalene-1-carboxylate?
The canonical SMILES for methyl (3aS,6S,6aS)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3a,4,6,6a-tetrahydro-3H-pentalene-1-carboxylate is COC(=O)C1=C(OC(C)=O)C[C@@H]2CC(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]12.
What is the InChIKey of methyl (3aS,6S,6aS)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3a,4,6,6a-tetrahydro-3H-pentalene-1-carboxylate?
The InChIKey is ONTZOLYCVFORLX-KMFMINBZSA-N. The full InChI is InChI=1S/C20H34O5Si/c1-12(21)24-14-10-13-11-20(5,6)17(15(13)16(14)18(22)23-7)25-26(8,9)19(2,3)4/h13,15,17H,10-11H2,1-9H3/t13-,15+,17+/m1/s1.
What are the key properties of methyl (3aS,6S,6aS)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3a,4,6,6a-tetrahydro-3H-pentalene-1-carboxylate?
methyl (3aS,6S,6aS)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3a,4,6,6a-tetrahydro-3H-pentalene-1-carboxylate has a molecular weight of 382.57 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6S,6aS)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3a,4,6,6a-tetrahydro-3H-pentalene-1-carboxylate is sourced from PubChem (CID 102053681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).