(3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(Z)-dec-5-ene-1,10-diol;(Z)-oct-5-en-1-ol

C84H146O10Si3 — CID 158918802

IUPAC(3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(Z)-dec-5-ene-1,10-diol;(Z)-oct-5-en-1-ol
SMILESC=CC[C@H]1C=CC(=O)/C1=C/C[C@H](CCCCC)O[Si](C)(C)C(C)(C)C.CC(C)(C)[Si](C)(C)O[C@H]1C/C=C\CC2C=CC(=O)/C2=C/C1.CC/C=C\CCCCO.CC/C=C\C[C@@H](C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCCO)O[Si](C)(C)C(C)(C)C.OCCCC/C=C\CCCCO
InChIInChI=1S/C26H44O3Si.C22H38O2Si.C18H28O2Si.C10H20O2.C8H16O/c1-7-8-12-16-23(29-30(5,6)26(2,3)4)18-19-24-22(17-20-25(24)28)15-13-10-9-11-14-21-27;1-8-10-11-13-19(24-25(6,7)22(3,4)5)15-16-20-18(12-9-2)14-17-21(20)23;1-18(2,3)21(4,5)20-15-9-7-6-8-14-10-13-17(19)16(14)12-11-15;11-9-7-5-3-1-2-4-6-8-10-12;1-2-3-4-5-6-7-8-9/h8,10,12-13,17,19-20,22-23,27H,7,9,11,14-16,18,21H2,1-6H3;9,14,16-19H,2,8,10-13,15H2,1,3-7H3;6-7,10,12-15H,8-9,11H2,1-5H3;1-2,11-12H,3-10H2;3-4,9H,2,5-8H2,1H3/b12-8-,13-10-,24-19+;20-16+;7-6-,16-12+;2-1-;4-3-/t22-,23-;18-,19-;14?,15-;;/m000../s1
InChIKeyJHOOLWMGGAMYPK-QKTQMUKESA-N
MW1400.34 g/mol
LogP22.30
Rot. Bonds38

About (3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(Z)-dec-5-ene-1,10-diol;(Z)-oct-5-en-1-ol

(3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(Z)-dec-5-ene-1,10-diol;(Z)-oct-5-en-1-ol (PubChem CID 158918802) has the molecular formula C84H146O10Si3 and a molecular weight of 1400.34 g/mol. Its IUPAC name is (3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(Z)-dec-5-ene-1,10-diol;(Z)-oct-5-en-1-ol.

Molecular Properties

Compound Name(3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(Z)-dec-5-ene-1,10-diol;(Z)-oct-5-en-1-ol
PubChem CID158918802
Molecular FormulaC84H146O10Si3
Molecular Weight1400.34 g/mol
Exact Mass1399.02
IUPAC Name(3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(Z)-dec-5-ene-1,10-diol;(Z)-oct-5-en-1-ol
SMILESC=CC[C@H]1C=CC(=O)/C1=C/C[C@H](CCCCC)O[Si](C)(C)C(C)(C)C.CC(C)(C)[Si](C)(C)O[C@H]1C/C=C\CC2C=CC(=O)/C2=C/C1.CC/C=C\CCCCO.CC/C=C\C[C@@H](C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCCO)O[Si](C)(C)C(C)(C)C.OCCCC/C=C\CCCCO
InChIInChI=1S/C26H44O3Si.C22H38O2Si.C18H28O2Si.C10H20O2.C8H16O/c1-7-8-12-16-23(29-30(5,6)26(2,3)4)18-19-24-22(17-20-25(24)28)15-13-10-9-11-14-21-27;1-8-10-11-13-19(24-25(6,7)22(3,4)5)15-16-20-18(12-9-2)14-17-21(20)23;1-18(2,3)21(4,5)20-15-9-7-6-8-14-10-13-17(19)16(14)12-11-15;11-9-7-5-3-1-2-4-6-8-10-12;1-2-3-4-5-6-7-8-9/h8,10,12-13,17,19-20,22-23,27H,7,9,11,14-16,18,21H2,1-6H3;9,14,16-19H,2,8,10-13,15H2,1,3-7H3;6-7,10,12-15H,8-9,11H2,1-5H3;1-2,11-12H,3-10H2;3-4,9H,2,5-8H2,1H3/b12-8-,13-10-,24-19+;20-16+;7-6-,16-12+;2-1-;4-3-/t22-,23-;18-,19-;14?,15-;;/m000../s1
InChIKeyJHOOLWMGGAMYPK-QKTQMUKESA-N
XLogP22.30
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001400.34
LogP ≤ 522.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(Z)-dec-5-ene-1,10-diol;(Z)-oct-5-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(Z)-dec-5-ene-1,10-diol;(Z)-oct-5-en-1-ol?
The IUPAC name of (3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(Z)-dec-5-ene-1,10-diol;(Z)-oct-5-en-1-ol (CID 158918802) is (3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(Z)-dec-5-ene-1,10-diol;(Z)-oct-5-en-1-ol.
What is the SMILES notation for (3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(Z)-dec-5-ene-1,10-diol;(Z)-oct-5-en-1-ol?
The canonical SMILES for (3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(Z)-dec-5-ene-1,10-diol;(Z)-oct-5-en-1-ol is C=CC[C@H]1C=CC(=O)/C1=C/C[C@H](CCCCC)O[Si](C)(C)C(C)(C)C.CC(C)(C)[Si](C)(C)O[C@H]1C/C=C\CC2C=CC(=O)/C2=C/C1.CC/C=C\CCCCO.CC/C=C\C[C@@H](C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCCO)O[Si](C)(C)C(C)(C)C.OCCCC/C=C\CCCCO.
What is the InChIKey of (3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(Z)-dec-5-ene-1,10-diol;(Z)-oct-5-en-1-ol?
The InChIKey is JHOOLWMGGAMYPK-QKTQMUKESA-N. The full InChI is InChI=1S/C26H44O3Si.C22H38O2Si.C18H28O2Si.C10H20O2.C8H16O/c1-7-8-12-16-23(29-30(5,6)26(2,3)4)18-19-24-22(17-20-25(24)28)15-13-10-9-11-14-21-27;1-8-10-11-13-19(24-25(6,7)22(3,4)5)15-16-20-18(12-9-2)14-17-21(20)23;1-18(2,3)21(4,5)20-15-9-7-6-8-14-10-13-17(19)16(14)12-11-15;11-9-7-5-3-1-2-4-6-8-10-12;1-2-3-4-5-6-7-8-9/h8,10,12-13,17,19-20,22-23,27H,7,9,11,14-16,18,21H2,1-6H3;9,14,16-19H,2,8,10-13,15H2,1,3-7H3;6-7,10,12-15H,8-9,11H2,1-5H3;1-2,11-12H,3-10H2;3-4,9H,2,5-8H2,1H3/b12-8-,13-10-,24-19+;20-16+;7-6-,16-12+;2-1-;4-3-/t22-,23-;18-,19-;14?,15-;;/m000../s1.
What are the key properties of (3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(Z)-dec-5-ene-1,10-diol;(Z)-oct-5-en-1-ol?
(3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(Z)-dec-5-ene-1,10-diol;(Z)-oct-5-en-1-ol has a molecular weight of 1400.34 g/mol, XLogP of 22.30, 38 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(Z)-dec-5-ene-1,10-diol;(Z)-oct-5-en-1-ol is sourced from PubChem (CID 158918802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).