1-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-yl]ethanone

C21H38O5Si — CID 10938184

IUPAC1-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-yl]ethanone
SMILESCOCCOCO[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C(C(C)=O)=CC[C@H]21
InChIInChI=1S/C21H38O5Si/c1-15(22)16-8-9-17-18(25-14-24-13-12-23-5)10-11-19(20(16)17)26-27(6,7)21(2,3)4/h8,17-20H,9-14H2,1-7H3/t17-,18+,19-,20+/m0/s1
InChIKeyDVCBYLMRPLGEHJ-ZGXWSNOMSA-N
MW398.62 g/mol
LogP4.33
Rot. Bonds9

About 1-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-yl]ethanone

1-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-yl]ethanone (PubChem CID 10938184) has the molecular formula C21H38O5Si and a molecular weight of 398.62 g/mol. Its IUPAC name is 1-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-yl]ethanone
PubChem CID10938184
Molecular FormulaC21H38O5Si
Molecular Weight398.62 g/mol
Exact Mass398.25
IUPAC Name1-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-yl]ethanone
SMILESCOCCOCO[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C(C(C)=O)=CC[C@H]21
InChIInChI=1S/C21H38O5Si/c1-15(22)16-8-9-17-18(25-14-24-13-12-23-5)10-11-19(20(16)17)26-27(6,7)21(2,3)4/h8,17-20H,9-14H2,1-7H3/t17-,18+,19-,20+/m0/s1
InChIKeyDVCBYLMRPLGEHJ-ZGXWSNOMSA-N
XLogP4.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-yl]ethanone?
The IUPAC name of 1-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-yl]ethanone (CID 10938184) is 1-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-yl]ethanone.
What is the SMILES notation for 1-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-yl]ethanone?
The canonical SMILES for 1-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-yl]ethanone is COCCOCO[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C(C(C)=O)=CC[C@H]21.
What is the InChIKey of 1-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-yl]ethanone?
The InChIKey is DVCBYLMRPLGEHJ-ZGXWSNOMSA-N. The full InChI is InChI=1S/C21H38O5Si/c1-15(22)16-8-9-17-18(25-14-24-13-12-23-5)10-11-19(20(16)17)26-27(6,7)21(2,3)4/h8,17-20H,9-14H2,1-7H3/t17-,18+,19-,20+/m0/s1.
What are the key properties of 1-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-yl]ethanone?
1-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-yl]ethanone has a molecular weight of 398.62 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-yl]ethanone is sourced from PubChem (CID 10938184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).