(E)-1-[(1R,2S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol

C27H54O3Si2 — CID 101200500

IUPAC(E)-1-[(1R,2S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol
SMILESC=C[C@H]1[C@@H](/C=C/C(O)CCCCC)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H54O3Si2/c1-13-15-16-17-21(28)18-19-23-22(14-2)24(29-31(9,10)26(3,4)5)20-25(23)30-32(11,12)27(6,7)8/h14,18-19,21-25,28H,2,13,15-17,20H2,1,3-12H3/b19-18+/t21?,22-,23+,24-,25+/m0/s1
InChIKeyFSMPFCAXNNNLPC-YIHCTXARSA-N
MW482.90 g/mol
LogP8.09
Rot. Bonds11

About (E)-1-[(1R,2S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol

(E)-1-[(1R,2S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol (PubChem CID 101200500) has the molecular formula C27H54O3Si2 and a molecular weight of 482.90 g/mol. Its IUPAC name is (E)-1-[(1R,2S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol.

Molecular Properties

Compound Name(E)-1-[(1R,2S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol
PubChem CID101200500
Molecular FormulaC27H54O3Si2
Molecular Weight482.90 g/mol
Exact Mass482.36
IUPAC Name(E)-1-[(1R,2S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol
SMILESC=C[C@H]1[C@@H](/C=C/C(O)CCCCC)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H54O3Si2/c1-13-15-16-17-21(28)18-19-23-22(14-2)24(29-31(9,10)26(3,4)5)20-25(23)30-32(11,12)27(6,7)8/h14,18-19,21-25,28H,2,13,15-17,20H2,1,3-12H3/b19-18+/t21?,22-,23+,24-,25+/m0/s1
InChIKeyFSMPFCAXNNNLPC-YIHCTXARSA-N
XLogP8.09
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.90
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,3S)-1-[(1R,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-hydroxyethyl)cyclopentyl]oct-1-en-3-ol
CID 101200510
(3S)-1-[(1'S,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-ol
CID 57110528
(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one
CID 10343773
(Z)-7-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 11527692
4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxynon-1-enyl]-2-prop-2-enylcyclopentan-1-one
CID 70506808
(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70579303
[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol
CID 54218157
(Z)-7-[(1R,2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 10507519
(1S,3R,4S,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol
CID 70589009
(1S,3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylcyclopentane-1,3-diol
CID 129157345
[(E)-1-[5-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 14123689
[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pentyloxolan-2-yl]methanol
CID 10709517

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1R,2S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol?
The IUPAC name of (E)-1-[(1R,2S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol (CID 101200500) is (E)-1-[(1R,2S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol.
What is the SMILES notation for (E)-1-[(1R,2S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol?
The canonical SMILES for (E)-1-[(1R,2S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol is C=C[C@H]1[C@@H](/C=C/C(O)CCCCC)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E)-1-[(1R,2S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol?
The InChIKey is FSMPFCAXNNNLPC-YIHCTXARSA-N. The full InChI is InChI=1S/C27H54O3Si2/c1-13-15-16-17-21(28)18-19-23-22(14-2)24(29-31(9,10)26(3,4)5)20-25(23)30-32(11,12)27(6,7)8/h14,18-19,21-25,28H,2,13,15-17,20H2,1,3-12H3/b19-18+/t21?,22-,23+,24-,25+/m0/s1.
What are the key properties of (E)-1-[(1R,2S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol?
(E)-1-[(1R,2S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol has a molecular weight of 482.90 g/mol, XLogP of 8.09, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1R,2S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol is sourced from PubChem (CID 101200500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).