methyl (1S,3R,3aR,6R,6aR)-6-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate

C19H34O4Si — CID 11792476

IUPACmethyl (1S,3R,3aR,6R,6aR)-6-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H](C(C)=O)[C@H]12
InChIInChI=1S/C19H34O4Si/c1-12(20)13-9-10-15-16(13)14(17(21)22-6)11-19(15,5)23-24(7,8)18(2,3)4/h13-16H,9-11H2,1-8H3/t13-,14-,15+,16+,19+/m0/s1
InChIKeyYKIFRDMKYMZAQA-FXZJEQNSSA-N
MW354.56 g/mol
LogP4.19
Rot. Bonds4

About methyl (1S,3R,3aR,6R,6aR)-6-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate

methyl (1S,3R,3aR,6R,6aR)-6-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate (PubChem CID 11792476) has the molecular formula C19H34O4Si and a molecular weight of 354.56 g/mol. Its IUPAC name is methyl (1S,3R,3aR,6R,6aR)-6-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aR,6R,6aR)-6-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
PubChem CID11792476
Molecular FormulaC19H34O4Si
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Namemethyl (1S,3R,3aR,6R,6aR)-6-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H](C(C)=O)[C@H]12
InChIInChI=1S/C19H34O4Si/c1-12(20)13-9-10-15-16(13)14(17(21)22-6)11-19(15,5)23-24(7,8)18(2,3)4/h13-16H,9-11H2,1-8H3/t13-,14-,15+,16+,19+/m0/s1
InChIKeyYKIFRDMKYMZAQA-FXZJEQNSSA-N
XLogP4.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,3aR,6R,6aR)-6-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate with MolForge

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Related Compounds

methyl (3aR,6R,6aR)-6-methyl-3-oxo-6-triethylsilyloxy-1,2,3a,4,5,6a-hexahydropentalene-2-carboxylate
CID 166444492
methyl (1S,3R,3aR,6R,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
CID 10572976
(1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxyethyl)-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid
CID 10641082
Methyl (1R,3R,3AR,6R,6AR)-6-acetyl-3-{[tert-butyl(dimethyl)silyl]oxy}-3-methyloctahydro-1-pentalenecarboxylate
CID 10713154
(1S,3R,3AR,6R,6AS)-Methyl 3-(tert-butyldimethylsilyloxy)-6-((R)-1-hydroxyethyl)-3-methyloctahydropentalene-1-carboxylate
CID 10784516
methyl (1S,3R,3aR,6R,6aR)-6-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 11035222
Methyl (1R,3R,3AR,6R,6AR)-6-acetyl-3-{[tert-butyl(dimethyl)silyl]oxy}octahydro-1-pentalenecarboxylate
CID 11759618
methyl (1S,2R,3R,5S)-2-methyl-5-propan-2-yl-3-triethylsilyloxycyclopentane-1-carboxylate
CID 11809210
methyl (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-1-hydroxyethyl]-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
CID 99772287
methyl (1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1R)-1-hydroxyethyl]-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
CID 99772288
methyl (1S,3S,3aS,6S,6aS)-6-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
CID 101684424
methyl (3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate
CID 101857284

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aR,6R,6aR)-6-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The IUPAC name of methyl (1S,3R,3aR,6R,6aR)-6-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate (CID 11792476) is methyl (1S,3R,3aR,6R,6aR)-6-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate.
What is the SMILES notation for methyl (1S,3R,3aR,6R,6aR)-6-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The canonical SMILES for methyl (1S,3R,3aR,6R,6aR)-6-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate is COC(=O)[C@H]1C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H](C(C)=O)[C@H]12.
What is the InChIKey of methyl (1S,3R,3aR,6R,6aR)-6-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The InChIKey is YKIFRDMKYMZAQA-FXZJEQNSSA-N. The full InChI is InChI=1S/C19H34O4Si/c1-12(20)13-9-10-15-16(13)14(17(21)22-6)11-19(15,5)23-24(7,8)18(2,3)4/h13-16H,9-11H2,1-8H3/t13-,14-,15+,16+,19+/m0/s1.
What are the key properties of methyl (1S,3R,3aR,6R,6aR)-6-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
methyl (1S,3R,3aR,6R,6aR)-6-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate has a molecular weight of 354.56 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aR,6R,6aR)-6-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate is sourced from PubChem (CID 11792476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).