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

C26H36O8Si — CID 138969935

IUPAC2-[(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
SMILESCOc1ccc2c3c1O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]4(OC(=O)O[C@H]4C2)[C@]31CCOC(C)=O
InChIInChI=1S/C26H36O8Si/c1-15(27)30-13-12-25-20-16-8-9-17(29-5)21(20)32-22(25)18(34-35(6,7)24(2,3)4)10-11-26(25)19(14-16)31-23(28)33-26/h8-9,18-19,22H,10-14H2,1-7H3/t18-,19-,22+,25+,26-/m0/s1
InChIKeyKZTVSLROGDKNFK-YBDXXGANSA-N
MW504.65 g/mol
LogP4.66
Rot. Bonds6

About 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

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 (PubChem CID 138969935) has the molecular formula C26H36O8Si and a molecular weight of 504.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID138969935
Molecular FormulaC26H36O8Si
Molecular Weight504.65 g/mol
Exact Mass504.22
IUPAC Name2-[(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
SMILESCOc1ccc2c3c1O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]4(OC(=O)O[C@H]4C2)[C@]31CCOC(C)=O
InChIInChI=1S/C26H36O8Si/c1-15(27)30-13-12-25-20-16-8-9-17(29-5)21(20)32-22(25)18(34-35(6,7)24(2,3)4)10-11-26(25)19(14-16)31-23(28)33-26/h8-9,18-19,22H,10-14H2,1-7H3/t18-,19-,22+,25+,26-/m0/s1
InChIKeyKZTVSLROGDKNFK-YBDXXGANSA-N
XLogP4.66
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.65
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
[(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
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(4S,4aS,7S,7aS,12bR)-7-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 154193357
[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 24892850
(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;acetic acid
CID 20833307
(9-methoxy-3-trimethylsilyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)oxy-trimethylsilane
CID 6426553
(4S,4aS,7S,7aS,12bR)-7-hydroxy-9-methoxy-3-methyl-1,4,4a,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-2-one
CID 10543348
[(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-trien-17-yl]methyl acetate
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[(4R,4aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-tert-butyl-dimethylsilane
CID 69414903
(4S,4aS,7aS)-3-acetyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126538939
3-[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[methyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate
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[(3S,4aS,9bR)-6-methoxy-9b-[(Z)-2-methoxyethenyl]-2,3,4,4a-tetrahydro-1H-dibenzofuran-3-yl]oxy-tert-butyl-dimethylsilane
CID 11200139

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c3c1O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]4(OC(=O)O[C@H]4C2)[C@]31CCOC(C)=O.
What is the InChIKey of 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?
The InChIKey is KZTVSLROGDKNFK-YBDXXGANSA-N. The full InChI is InChI=1S/C26H36O8Si/c1-15(27)30-13-12-25-20-16-8-9-17(29-5)21(20)32-22(25)18(34-35(6,7)24(2,3)4)10-11-26(25)19(14-16)31-23(28)33-26/h8-9,18-19,22H,10-14H2,1-7H3/t18-,19-,22+,25+,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 504.65 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138969935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).