2-[(5aS,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-1-(2-nitroethyl)-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl acetate

C25H37NO8Si — CID 154793184

IUPAC2-[(5aS,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-1-(2-nitroethyl)-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl acetate
SMILESCOc1ccc(CC[N+](=O)[O-])c2c1O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCC(=O)[C@]21CCOC(C)=O
InChIInChI=1S/C25H37NO8Si/c1-16(27)32-15-13-25-20(28)11-10-19(34-35(6,7)24(2,3)4)23(25)33-22-18(31-5)9-8-17(21(22)25)12-14-26(29)30/h8-9,19,23H,10-15H2,1-7H3/t19-,23+,25+/m0/s1
InChIKeyYKCKIVOKKMOGNK-DNVKUUNQSA-N
MW507.66 g/mol
LogP4.22
Rot. Bonds9

About 2-[(5aS,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-1-(2-nitroethyl)-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl acetate

2-[(5aS,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-1-(2-nitroethyl)-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl acetate (PubChem CID 154793184) has the molecular formula C25H37NO8Si and a molecular weight of 507.66 g/mol. Its IUPAC name is 2-[(5aS,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-1-(2-nitroethyl)-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(5aS,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-1-(2-nitroethyl)-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl acetate
PubChem CID154793184
Molecular FormulaC25H37NO8Si
Molecular Weight507.66 g/mol
Exact Mass507.23
IUPAC Name2-[(5aS,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-1-(2-nitroethyl)-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl acetate
SMILESCOc1ccc(CC[N+](=O)[O-])c2c1O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCC(=O)[C@]21CCOC(C)=O
InChIInChI=1S/C25H37NO8Si/c1-16(27)32-15-13-25-20(28)11-10-19(34-35(6,7)24(2,3)4)23(25)33-22-18(31-5)9-8-17(21(22)25)12-14-26(29)30/h8-9,19,23H,10-15H2,1-7H3/t19-,23+,25+/m0/s1
InChIKeyYKCKIVOKKMOGNK-DNVKUUNQSA-N
XLogP4.22
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(1S,2S,5R,9S,17R)-2-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7-oxo-6,8,18-trioxapentacyclo[13.2.1.05,9.05,17.011,16]octadeca-11(16),12,14-trien-17-yl]ethyl acetate
CID 138969935
trityl N-[2-[1-(hydroxymethyl)-4-methoxy-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl]-N-methylcarbamate
CID 102343068
[(5aS,9aS)-9a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6,7-dihydro-5aH-dibenzofuran-1-yl]methoxy-tert-butyl-dimethylsilane
CID 11352338
[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy-tert-butyl-dimethylsilane
CID 101055840
[tert-butyl(dimethyl)silyl] 2-(3-acetyloxy-4-methoxyphenyl)acetate
CID 91737540
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3,3-dimethyl-2-oxobutyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 101375186
(1R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxopentyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-carbaldehyde
CID 162048676
methyl 3-[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate
CID 154429211
tert-butyl N-[3-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-2-oxo-3H-pyridin-6-yl]-N-[(2-nitrophenyl)methyl]carbamate
CID 66831160
methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]acetate
CID 139995151
(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylbicyclo[4.1.0]heptan-2-one
CID 57088463
2-(18-methoxy-14-methyl-10-oxo-16-oxa-5,13-diazahexacyclo[11.7.1.12,5.02,12.017,21.09,22]docosa-1(21),17,19-trien-9-yl)ethyl acetate
CID 602659

Frequently Asked Questions

What is the IUPAC name of 2-[(5aS,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-1-(2-nitroethyl)-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl acetate?
The IUPAC name of 2-[(5aS,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-1-(2-nitroethyl)-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl acetate (CID 154793184) is 2-[(5aS,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-1-(2-nitroethyl)-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl acetate.
What is the SMILES notation for 2-[(5aS,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-1-(2-nitroethyl)-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl acetate?
The canonical SMILES for 2-[(5aS,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-1-(2-nitroethyl)-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl acetate is COc1ccc(CC[N+](=O)[O-])c2c1O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCC(=O)[C@]21CCOC(C)=O.
What is the InChIKey of 2-[(5aS,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-1-(2-nitroethyl)-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl acetate?
The InChIKey is YKCKIVOKKMOGNK-DNVKUUNQSA-N. The full InChI is InChI=1S/C25H37NO8Si/c1-16(27)32-15-13-25-20(28)11-10-19(34-35(6,7)24(2,3)4)23(25)33-22-18(31-5)9-8-17(21(22)25)12-14-26(29)30/h8-9,19,23H,10-15H2,1-7H3/t19-,23+,25+/m0/s1.
What are the key properties of 2-[(5aS,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-1-(2-nitroethyl)-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl acetate?
2-[(5aS,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-1-(2-nitroethyl)-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl acetate has a molecular weight of 507.66 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5aS,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-1-(2-nitroethyl)-9-oxo-5a,6,7,8-tetrahydrodibenzofuran-9a-yl]ethyl acetate is sourced from PubChem (CID 154793184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).