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

C26H36O3Si — CID 101347945

IUPAC(Z,1S)-1-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol
SMILESCC(C)[Si](C#C/C=C\C#C[C@H](O)[C@@H]1CCO[C@H](c2ccccc2)O1)(C(C)C)C(C)C
InChIInChI=1S/C26H36O3Si/c1-20(2)30(21(3)4,22(5)6)19-13-8-7-12-16-24(27)25-17-18-28-26(29-25)23-14-10-9-11-15-23/h7-11,14-15,20-22,24-27H,17-18H2,1-6H3/b8-7-/t24-,25-,26-/m0/s1
InChIKeyWADFWONJJZERNR-RETHYWTRSA-N
MW424.66 g/mol
LogP5.63
Rot. Bonds5

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

(Z,1S)-1-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol (PubChem CID 101347945) has the molecular formula C26H36O3Si and a molecular weight of 424.66 g/mol. Its IUPAC name is (Z,1S)-1-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol.

Molecular Properties

Compound Name(Z,1S)-1-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol
PubChem CID101347945
Molecular FormulaC26H36O3Si
Molecular Weight424.66 g/mol
Exact Mass424.24
IUPAC Name(Z,1S)-1-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol
SMILESCC(C)[Si](C#C/C=C\C#C[C@H](O)[C@@H]1CCO[C@H](c2ccccc2)O1)(C(C)C)C(C)C
InChIInChI=1S/C26H36O3Si/c1-20(2)30(21(3)4,22(5)6)19-13-8-7-12-16-24(27)25-17-18-28-26(29-25)23-14-10-9-11-15-23/h7-11,14-15,20-22,24-27H,17-18H2,1-6H3/b8-7-/t24-,25-,26-/m0/s1
InChIKeyWADFWONJJZERNR-RETHYWTRSA-N
XLogP5.63
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.66
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,1S)-1-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol?
The IUPAC name of (Z,1S)-1-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol (CID 101347945) is (Z,1S)-1-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol.
What is the SMILES notation for (Z,1S)-1-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol?
The canonical SMILES for (Z,1S)-1-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol is CC(C)[Si](C#C/C=C\C#C[C@H](O)[C@@H]1CCO[C@H](c2ccccc2)O1)(C(C)C)C(C)C.
What is the InChIKey of (Z,1S)-1-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol?
The InChIKey is WADFWONJJZERNR-RETHYWTRSA-N. The full InChI is InChI=1S/C26H36O3Si/c1-20(2)30(21(3)4,22(5)6)19-13-8-7-12-16-24(27)25-17-18-28-26(29-25)23-14-10-9-11-15-23/h7-11,14-15,20-22,24-27H,17-18H2,1-6H3/b8-7-/t24-,25-,26-/m0/s1.
What are the key properties of (Z,1S)-1-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol?
(Z,1S)-1-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol has a molecular weight of 424.66 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1S)-1-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]-7-tri(propan-2-yl)silylhept-4-en-2,6-diyn-1-ol is sourced from PubChem (CID 101347945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).