(8S,9R)-8-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-en-1-ynyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol

C23H35F3O4Si — CID 11048819

IUPAC(8S,9R)-8-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-en-1-ynyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
SMILESCC1=CC2(C[C@@](C)(C(F)(F)F)[C@@]1(O)C#C/C(C)=C\CO[Si](C)(C)C(C)(C)C)OCCO2
InChIInChI=1S/C23H35F3O4Si/c1-17(10-12-30-31(7,8)19(3,4)5)9-11-22(27)18(2)15-21(28-13-14-29-21)16-20(22,6)23(24,25)26/h10,15,27H,12-14,16H2,1-8H3/b17-10-/t20-,22-/m1/s1
InChIKeyZXKSBSZHAKBBQE-DECFBJHYSA-N
MW460.61 g/mol
LogP5.35
Rot. Bonds3

About (8S,9R)-8-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-en-1-ynyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol

(8S,9R)-8-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-en-1-ynyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol (PubChem CID 11048819) has the molecular formula C23H35F3O4Si and a molecular weight of 460.61 g/mol. Its IUPAC name is (8S,9R)-8-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-en-1-ynyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol.

Molecular Properties

Compound Name(8S,9R)-8-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-en-1-ynyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
PubChem CID11048819
Molecular FormulaC23H35F3O4Si
Molecular Weight460.61 g/mol
Exact Mass460.23
IUPAC Name(8S,9R)-8-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-en-1-ynyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
SMILESCC1=CC2(C[C@@](C)(C(F)(F)F)[C@@]1(O)C#C/C(C)=C\CO[Si](C)(C)C(C)(C)C)OCCO2
InChIInChI=1S/C23H35F3O4Si/c1-17(10-12-30-31(7,8)19(3,4)5)9-11-22(27)18(2)15-21(28-13-14-29-21)16-20(22,6)23(24,25)26/h10,15,27H,12-14,16H2,1-8H3/b17-10-/t20-,22-/m1/s1
InChIKeyZXKSBSZHAKBBQE-DECFBJHYSA-N
XLogP5.35
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(8R,9R)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
CID 100938584
(2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol
CID 11037134
[(7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylnona-2,7-dien-5-yn-4-yl] benzoate
CID 46854924
[(2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-yl] benzoate
CID 10918377
(4S)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohex-2-en-1-ol
CID 11056381
(E)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-4-en-3-one
CID 135080098
5-[(Z)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,2-dimethyl-1,3-dioxan-5-ol
CID 102147244
tert-butyl-dimethyl-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)silane
CID 85403077
[(1R,4S,5R)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclopent-2-en-1-yl]methanol
CID 15835239
tert-butyl-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-dimethylsilane
CID 10916393
tert-butyl-dimethyl-[[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methoxy]silane
CID 14494226
(1S,2R,3R,6E)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-6-(trimethylsilylmethylidene)cyclohexane-1,2,3-triol
CID 101414676

Frequently Asked Questions

What is the IUPAC name of (8S,9R)-8-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-en-1-ynyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The IUPAC name of (8S,9R)-8-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-en-1-ynyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol (CID 11048819) is (8S,9R)-8-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-en-1-ynyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol.
What is the SMILES notation for (8S,9R)-8-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-en-1-ynyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The canonical SMILES for (8S,9R)-8-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-en-1-ynyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol is CC1=CC2(C[C@@](C)(C(F)(F)F)[C@@]1(O)C#C/C(C)=C\CO[Si](C)(C)C(C)(C)C)OCCO2.
What is the InChIKey of (8S,9R)-8-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-en-1-ynyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The InChIKey is ZXKSBSZHAKBBQE-DECFBJHYSA-N. The full InChI is InChI=1S/C23H35F3O4Si/c1-17(10-12-30-31(7,8)19(3,4)5)9-11-22(27)18(2)15-21(28-13-14-29-21)16-20(22,6)23(24,25)26/h10,15,27H,12-14,16H2,1-8H3/b17-10-/t20-,22-/m1/s1.
What are the key properties of (8S,9R)-8-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-en-1-ynyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
(8S,9R)-8-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-en-1-ynyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol has a molecular weight of 460.61 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R)-8-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-en-1-ynyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol is sourced from PubChem (CID 11048819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).