methyl (E)-3-[(1R,2S,3S,3aR,4S,5R,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate

C36H70O5Si3 — CID 134918735

IUPACmethyl (E)-3-[(1R,2S,3S,3aR,4S,5R,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1[C@@H]2[C@H](C=C[C@H]1CCC(C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H70O5Si3/c1-25(39-42(13,14)34(3,4)5)19-20-27-21-22-29-31(28(27)23-24-30(37)38-12)33(41-44(17,18)36(9,10)11)26(2)32(29)40-43(15,16)35(6,7)8/h21-29,31-33H,19-20H2,1-18H3/b24-23+/t25?,26-,27+,28-,29-,31+,32-,33+/m0/s1
InChIKeyCDJCFXDAXPUWQS-UAWSRGSQSA-N
MW667.21 g/mol
LogP10.37
Rot. Bonds11

About methyl (E)-3-[(1R,2S,3S,3aR,4S,5R,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate

methyl (E)-3-[(1R,2S,3S,3aR,4S,5R,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate (PubChem CID 134918735) has the molecular formula C36H70O5Si3 and a molecular weight of 667.21 g/mol. Its IUPAC name is methyl (E)-3-[(1R,2S,3S,3aR,4S,5R,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(1R,2S,3S,3aR,4S,5R,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate
PubChem CID134918735
Molecular FormulaC36H70O5Si3
Molecular Weight667.21 g/mol
Exact Mass666.45
IUPAC Namemethyl (E)-3-[(1R,2S,3S,3aR,4S,5R,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1[C@@H]2[C@H](C=C[C@H]1CCC(C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H70O5Si3/c1-25(39-42(13,14)34(3,4)5)19-20-27-21-22-29-31(28(27)23-24-30(37)38-12)33(41-44(17,18)36(9,10)11)26(2)32(29)40-43(15,16)35(6,7)8/h21-29,31-33H,19-20H2,1-18H3/b24-23+/t25?,26-,27+,28-,29-,31+,32-,33+/m0/s1
InChIKeyCDJCFXDAXPUWQS-UAWSRGSQSA-N
XLogP10.37
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.21
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[(1R,2S,3S,3aR,4S,5R,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate with MolForge

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Related Compounds

ethyl (E,4R)-4-[(1R,2S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate
CID 135017968
methyl (E)-3-[(1R,2R,3S,3aR,4S,5R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-hydroxy-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate
CID 135025115
methyl (Z)-6-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-1,5,8-trienyl]cyclopentyl]hex-4-enoate
CID 164667814
7-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E)-3-methoxyoct-1-enyl]cyclopentyl]hept-1-enyl acetate
CID 69868972
(3E,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]-6,7,8,8a,9,10,11,11a-octahydro-5H-cyclopenta[b]oxecin-2-one
CID 70806005
[(1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hex-5-enyl-3-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]cyclopentyl] prop-2-enoate
CID 88986042
methyl (Z)-4-[(1R,2R,3R,5S)-2-[(3R)-3-cyclohexyl-3-phosphanyloxypropyl]-5-triethylsilyloxy-3-tritiophosphanyloxycyclopentyl]but-2-enoate
CID 145845684
(3E,8aR,9R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-6,7,8,8a,9,10,11,11a-octahydro-5H-cyclopenta[b]oxecin-2-one
CID 173879912
[(1S,2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-hex-5-enylcyclopentyl] prop-2-enoate
CID 173879929
methyl (E)-4-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]but-2-enoate
CID 10917502
methyl 4-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1E,5Z)-3-oxoundeca-1,5-dienyl]cyclopentyl]butanoate
CID 11072044
ethyl (E)-8-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2-enoate
CID 11235942

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(1R,2S,3S,3aR,4S,5R,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(1R,2S,3S,3aR,4S,5R,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate (CID 134918735) is methyl (E)-3-[(1R,2S,3S,3aR,4S,5R,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(1R,2S,3S,3aR,4S,5R,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(1R,2S,3S,3aR,4S,5R,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate is COC(=O)/C=C/[C@@H]1[C@@H]2[C@H](C=C[C@H]1CCC(C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E)-3-[(1R,2S,3S,3aR,4S,5R,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate?
The InChIKey is CDJCFXDAXPUWQS-UAWSRGSQSA-N. The full InChI is InChI=1S/C36H70O5Si3/c1-25(39-42(13,14)34(3,4)5)19-20-27-21-22-29-31(28(27)23-24-30(37)38-12)33(41-44(17,18)36(9,10)11)26(2)32(29)40-43(15,16)35(6,7)8/h21-29,31-33H,19-20H2,1-18H3/b24-23+/t25?,26-,27+,28-,29-,31+,32-,33+/m0/s1.
What are the key properties of methyl (E)-3-[(1R,2S,3S,3aR,4S,5R,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate?
methyl (E)-3-[(1R,2S,3S,3aR,4S,5R,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate has a molecular weight of 667.21 g/mol, XLogP of 10.37, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(1R,2S,3S,3aR,4S,5R,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate is sourced from PubChem (CID 134918735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).