(5R,7S)-7-[(4S,5S)-2,2-ditert-butyl-5-ethyl-1,3,2-dioxasilinan-4-yl]-1,1-diethoxy-5-methyloct-2-yn-4-ol

C26H50O5Si — CID 10983565

IUPAC(5R,7S)-7-[(4S,5S)-2,2-ditert-butyl-5-ethyl-1,3,2-dioxasilinan-4-yl]-1,1-diethoxy-5-methyloct-2-yn-4-ol
SMILESCCOC(C#CC(O)[C@H](C)C[C@H](C)[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)OC[C@@H]1CC)OCC
InChIInChI=1S/C26H50O5Si/c1-12-21-18-30-32(25(6,7)8,26(9,10)11)31-24(21)20(5)17-19(4)22(27)15-16-23(28-13-2)29-14-3/h19-24,27H,12-14,17-18H2,1-11H3/t19-,20+,21+,22?,24+/m1/s1
InChIKeyHMMILVWEXPLFNX-LCYKWENLSA-N
MW470.77 g/mol
LogP5.90
Rot. Bonds9

About (5R,7S)-7-[(4S,5S)-2,2-ditert-butyl-5-ethyl-1,3,2-dioxasilinan-4-yl]-1,1-diethoxy-5-methyloct-2-yn-4-ol

(5R,7S)-7-[(4S,5S)-2,2-ditert-butyl-5-ethyl-1,3,2-dioxasilinan-4-yl]-1,1-diethoxy-5-methyloct-2-yn-4-ol (PubChem CID 10983565) has the molecular formula C26H50O5Si and a molecular weight of 470.77 g/mol. Its IUPAC name is (5R,7S)-7-[(4S,5S)-2,2-ditert-butyl-5-ethyl-1,3,2-dioxasilinan-4-yl]-1,1-diethoxy-5-methyloct-2-yn-4-ol.

Molecular Properties

Compound Name(5R,7S)-7-[(4S,5S)-2,2-ditert-butyl-5-ethyl-1,3,2-dioxasilinan-4-yl]-1,1-diethoxy-5-methyloct-2-yn-4-ol
PubChem CID10983565
Molecular FormulaC26H50O5Si
Molecular Weight470.77 g/mol
Exact Mass470.34
IUPAC Name(5R,7S)-7-[(4S,5S)-2,2-ditert-butyl-5-ethyl-1,3,2-dioxasilinan-4-yl]-1,1-diethoxy-5-methyloct-2-yn-4-ol
SMILESCCOC(C#CC(O)[C@H](C)C[C@H](C)[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)OC[C@@H]1CC)OCC
InChIInChI=1S/C26H50O5Si/c1-12-21-18-30-32(25(6,7)8,26(9,10)11)31-24(21)20(5)17-19(4)22(27)15-16-23(28-13-2)29-14-3/h19-24,27H,12-14,17-18H2,1-11H3/t19-,20+,21+,22?,24+/m1/s1
InChIKeyHMMILVWEXPLFNX-LCYKWENLSA-N
XLogP5.90
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.77
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-7-[(4S,5S)-2,2-ditert-butyl-5-ethyl-1,3,2-dioxasilinan-4-yl]-1,1-diethoxy-5-methyloct-2-yn-4-ol?
The IUPAC name of (5R,7S)-7-[(4S,5S)-2,2-ditert-butyl-5-ethyl-1,3,2-dioxasilinan-4-yl]-1,1-diethoxy-5-methyloct-2-yn-4-ol (CID 10983565) is (5R,7S)-7-[(4S,5S)-2,2-ditert-butyl-5-ethyl-1,3,2-dioxasilinan-4-yl]-1,1-diethoxy-5-methyloct-2-yn-4-ol.
What is the SMILES notation for (5R,7S)-7-[(4S,5S)-2,2-ditert-butyl-5-ethyl-1,3,2-dioxasilinan-4-yl]-1,1-diethoxy-5-methyloct-2-yn-4-ol?
The canonical SMILES for (5R,7S)-7-[(4S,5S)-2,2-ditert-butyl-5-ethyl-1,3,2-dioxasilinan-4-yl]-1,1-diethoxy-5-methyloct-2-yn-4-ol is CCOC(C#CC(O)[C@H](C)C[C@H](C)[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)OC[C@@H]1CC)OCC.
What is the InChIKey of (5R,7S)-7-[(4S,5S)-2,2-ditert-butyl-5-ethyl-1,3,2-dioxasilinan-4-yl]-1,1-diethoxy-5-methyloct-2-yn-4-ol?
The InChIKey is HMMILVWEXPLFNX-LCYKWENLSA-N. The full InChI is InChI=1S/C26H50O5Si/c1-12-21-18-30-32(25(6,7)8,26(9,10)11)31-24(21)20(5)17-19(4)22(27)15-16-23(28-13-2)29-14-3/h19-24,27H,12-14,17-18H2,1-11H3/t19-,20+,21+,22?,24+/m1/s1.
What are the key properties of (5R,7S)-7-[(4S,5S)-2,2-ditert-butyl-5-ethyl-1,3,2-dioxasilinan-4-yl]-1,1-diethoxy-5-methyloct-2-yn-4-ol?
(5R,7S)-7-[(4S,5S)-2,2-ditert-butyl-5-ethyl-1,3,2-dioxasilinan-4-yl]-1,1-diethoxy-5-methyloct-2-yn-4-ol has a molecular weight of 470.77 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-7-[(4S,5S)-2,2-ditert-butyl-5-ethyl-1,3,2-dioxasilinan-4-yl]-1,1-diethoxy-5-methyloct-2-yn-4-ol is sourced from PubChem (CID 10983565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).