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

C21H38O5Si — CID 10572976

IUPACmethyl (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
SMILESCOC(=O)[C@H]1C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H](C3(C)OCCO3)[C@H]12
InChIInChI=1S/C21H38O5Si/c1-19(2,3)27(7,8)26-20(4)13-14(18(22)23-6)17-15(20)9-10-16(17)21(5)24-11-12-25-21/h14-17H,9-13H2,1-8H3/t14-,15+,16+,17+,20+/m0/s1
InChIKeyZIEOPGHYRMHAQX-VMNRDUPSSA-N
MW398.62 g/mol
LogP4.37
Rot. Bonds4

About 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

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 (PubChem CID 10572976) has the molecular formula C21H38O5Si and a molecular weight of 398.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID10572976
Molecular FormulaC21H38O5Si
Molecular Weight398.62 g/mol
Exact Mass398.25
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H](C3(C)OCCO3)[C@H]12
InChIInChI=1S/C21H38O5Si/c1-19(2,3)27(7,8)26-20(4)13-14(18(22)23-6)17-15(20)9-10-16(17)21(5)24-11-12-25-21/h14-17H,9-13H2,1-8H3/t14-,15+,16+,17+,20+/m0/s1
InChIKeyZIEOPGHYRMHAQX-VMNRDUPSSA-N
XLogP4.37
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl 2-[(1S,5S,6R,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-8-oxatricyclo[5.2.1.01,5]decan-6-yl]acetate
CID 11338849
(3S,3aR,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-9a-methylspiro[1,2,3,3a,4,6,7,8-octahydrocyclopenta[8]annulene-9,2'-1,3-dioxolane]-5-one
CID 15309935
(1R,3aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-deuterio-3a-methylspiro[1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulene-4,2'-1,3-dioxolane]-8-one
CID 102240433
(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
CID 13187489
methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetate
CID 22844351
ethyl (1S,2S,6R,7S,9S,11S)-10-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3,5,8-trioxatetracyclo[7.2.1.02,6.07,11]dodecane-12-carboxylate
CID 9978209
methyl (1S,3R,3aR,6R,6aR)-3-hydroxy-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
CID 10541039
Methyl (1R,3R,3AR,6R,6AR)-6-acetyl-3-{[tert-butyl(dimethyl)silyl]oxy}-3-methyloctahydro-1-pentalenecarboxylate
CID 10713154
methyl (1S,3S,3aR,6R,6aR)-3-hydroxy-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
CID 10755483
CID 10917160
CID 10917160
(3S,3aS,4'R,5'R,6aS)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-ynyl]-4',5'-dimethylspiro[1,3,3a,4,5,6a-hexahydropentalene-6,2'-1,3-dioxolane]-2-one
CID 10963681
Methyl (1S,3R,3AR,6R,6AR)-6-acetyl-3-{[tert-butyl(dimethyl)silyl]oxy}-3-methyloctahydro-1-pentalenecarboxylate
CID 11792476

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H](C3(C)OCCO3)[C@H]12.
What is the InChIKey of 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?
The InChIKey is ZIEOPGHYRMHAQX-VMNRDUPSSA-N. The full InChI is InChI=1S/C21H38O5Si/c1-19(2,3)27(7,8)26-20(4)13-14(18(22)23-6)17-15(20)9-10-16(17)21(5)24-11-12-25-21/h14-17H,9-13H2,1-8H3/t14-,15+,16+,17+,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 398.62 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10572976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).