(Z,1S)-1-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol

C31H50O3Si — CID 10696672

IUPAC(Z,1S)-1-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol
SMILESCC1=C(C2OCC(C)(C)CO2)C(C)(C)[C@H]([C@H](O)C#C/C=C\C#C[Si](C(C)C)(C(C)C)C(C)C)CC1
InChIInChI=1S/C31H50O3Si/c1-22(2)35(23(3)4,24(5)6)19-15-13-12-14-16-27(32)26-18-17-25(7)28(31(26,10)11)29-33-20-30(8,9)21-34-29/h12-13,22-24,26-27,29,32H,17-18,20-21H2,1-11H3/b13-12-/t26-,27+/m0/s1
InChIKeyCGFBLPLUFIRKFI-PSZNLEPHSA-N
MW498.82 g/mol
LogP7.28
Rot. Bonds5

About (Z,1S)-1-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol

(Z,1S)-1-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol (PubChem CID 10696672) has the molecular formula C31H50O3Si and a molecular weight of 498.82 g/mol. Its IUPAC name is (Z,1S)-1-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol.

Molecular Properties

Compound Name(Z,1S)-1-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol
PubChem CID10696672
Molecular FormulaC31H50O3Si
Molecular Weight498.82 g/mol
Exact Mass498.35
IUPAC Name(Z,1S)-1-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol
SMILESCC1=C(C2OCC(C)(C)CO2)C(C)(C)[C@H]([C@H](O)C#C/C=C\C#C[Si](C(C)C)(C(C)C)C(C)C)CC1
InChIInChI=1S/C31H50O3Si/c1-22(2)35(23(3)4,24(5)6)19-15-13-12-14-16-27(32)26-18-17-25(7)28(31(26,10)11)29-33-20-30(8,9)21-34-29/h12-13,22-24,26-27,29,32H,17-18,20-21H2,1-11H3/b13-12-/t26-,27+/m0/s1
InChIKeyCGFBLPLUFIRKFI-PSZNLEPHSA-N
XLogP7.28
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.82
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze (Z,1S)-1-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol with MolForge

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Related Compounds

(3R,4R,5S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methyl-1-trimethylsilylnon-1-yn-5-ol
CID 16220681
(Z,5S,6R,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-12-(oxan-2-yloxy)dodec-10-en-2-yn-5-ol
CID 24756154
(Z,4S,5R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-11-(oxan-2-yloxy)undec-9-en-1-yn-4-ol
CID 134940816
(1R,2E)-1-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-3-[tri(propan-2-yl)silyloxymethyl]penta-2,4-dien-1-ol
CID 10054873
2-[(5R)-5-[(Z,1S)-1-methoxyhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexen-1-yl]-5,5-dimethyl-1,3-dioxane
CID 10665978
[(Z,7S)-7-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-methoxyhept-3-en-1,5-diynyl]-tri(propan-2-yl)silane
CID 10697109
(E,4S,5R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-11-(oxan-2-yloxy)undec-9-en-1-yn-4-ol
CID 102299686
(E,5S,6R,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-12-(oxan-2-yloxy)dodec-10-en-2-yn-5-ol
CID 102299687
(2S,4R,5S)-2-(methoxymethoxy)-5-methyl-1-[(2S,6R)-6-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,6-dihydro-2H-pyran-2-yl]-7-[(2R,6S)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]heptan-4-ol
CID 102385542

Frequently Asked Questions

What is the IUPAC name of (Z,1S)-1-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol?
The IUPAC name of (Z,1S)-1-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol (CID 10696672) is (Z,1S)-1-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol.
What is the SMILES notation for (Z,1S)-1-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol?
The canonical SMILES for (Z,1S)-1-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol is CC1=C(C2OCC(C)(C)CO2)C(C)(C)[C@H]([C@H](O)C#C/C=C\C#C[Si](C(C)C)(C(C)C)C(C)C)CC1.
What is the InChIKey of (Z,1S)-1-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol?
The InChIKey is CGFBLPLUFIRKFI-PSZNLEPHSA-N. The full InChI is InChI=1S/C31H50O3Si/c1-22(2)35(23(3)4,24(5)6)19-15-13-12-14-16-27(32)26-18-17-25(7)28(31(26,10)11)29-33-20-30(8,9)21-34-29/h12-13,22-24,26-27,29,32H,17-18,20-21H2,1-11H3/b13-12-/t26-,27+/m0/s1.
What are the key properties of (Z,1S)-1-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol?
(Z,1S)-1-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol has a molecular weight of 498.82 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1S)-1-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol is sourced from PubChem (CID 10696672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).