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

C27H54O3Si2 — CID 134973152

IUPAC(E,3S)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol
SMILESC=CC1C(/C=C/[C@@H](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-GYVRHQQHSA-N
MW482.90 g/mol
LogP8.09
Rot. Bonds11

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

(E,3S)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol (PubChem CID 134973152) has the molecular formula C27H54O3Si2 and a molecular weight of 482.90 g/mol. Its IUPAC name is (E,3S)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol.

Molecular Properties

Compound Name(E,3S)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol
PubChem CID134973152
Molecular FormulaC27H54O3Si2
Molecular Weight482.90 g/mol
Exact Mass482.36
IUPAC Name(E,3S)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol
SMILESC=CC1C(/C=C/[C@@H](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-GYVRHQQHSA-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

Prostaglandin F2alpha alcohol
CID 5283100
(1R,2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4,4-difluoro-3-hydroxyoct-1-enyl]-3-methylidenecyclopentan-1-ol
CID 70592977
[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-pent-2-enyl]cyclopentyl]methanol
CID 15343617
(E,4S,5S,6S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-2-ene-4,6-diol
CID 44604556
(1S,3R,4R,5R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-prop-2-enylcyclopentane-1,3-diol
CID 77519589
(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-9-[(1R,2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclopentyl]-2,6-dimethylnona-2,6-dien-5-ol
CID 91225739
(1Z,3S,12R,13S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1-en-3-ol
CID 101049806
(1S,2R,3R,3aS,6R,7S,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-7-ethenyl-2-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-1-ol
CID 101362169
(1R,2S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-ol
CID 134855614
(1R,2R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-ol
CID 134855644
(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-ol
CID 134855665
cis-(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-bis(ethenyl)cyclopentan-1-ol
CID 134855794

Frequently Asked Questions

What is the IUPAC name of (E,3S)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol?
The IUPAC name of (E,3S)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol (CID 134973152) is (E,3S)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol.
What is the SMILES notation for (E,3S)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol?
The canonical SMILES for (E,3S)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol is C=CC1C(/C=C/[C@@H](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,3S)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol?
The InChIKey is FSMPFCAXNNNLPC-GYVRHQQHSA-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,3S)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol?
(E,3S)-1-[(3R,5S)-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,3S)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol is sourced from PubChem (CID 134973152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).