(E,4R,6S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-hydroxy-4,6,8-trimethylnon-1-en-3-one

C26H50O5Si — CID 11305939

IUPAC(E,4R,6S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-hydroxy-4,6,8-trimethylnon-1-en-3-one
SMILESCC[C@H]1OC(C)(C)O[C@@]1(C)/C=C/C(=O)[C@H](C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO
InChIInChI=1S/C26H50O5Si/c1-13-22-26(10,31-25(8,9)29-22)15-14-21(28)18(2)16-19(3)23(20(4)17-27)30-32(11,12)24(5,6)7/h14-15,18-20,22-23,27H,13,16-17H2,1-12H3/b15-14+/t18-,19+,20+,22-,23+,26+/m1/s1
InChIKeyBDEQLCZFPMHIAE-TZIRTYEQSA-N
MW470.77 g/mol
LogP6.11
Rot. Bonds11

About (E,4R,6S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-hydroxy-4,6,8-trimethylnon-1-en-3-one

(E,4R,6S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-hydroxy-4,6,8-trimethylnon-1-en-3-one (PubChem CID 11305939) has the molecular formula C26H50O5Si and a molecular weight of 470.77 g/mol. Its IUPAC name is (E,4R,6S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-hydroxy-4,6,8-trimethylnon-1-en-3-one.

Molecular Properties

Compound Name(E,4R,6S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-hydroxy-4,6,8-trimethylnon-1-en-3-one
PubChem CID11305939
Molecular FormulaC26H50O5Si
Molecular Weight470.77 g/mol
Exact Mass470.34
IUPAC Name(E,4R,6S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-hydroxy-4,6,8-trimethylnon-1-en-3-one
SMILESCC[C@H]1OC(C)(C)O[C@@]1(C)/C=C/C(=O)[C@H](C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO
InChIInChI=1S/C26H50O5Si/c1-13-22-26(10,31-25(8,9)29-22)15-14-21(28)18(2)16-19(3)23(20(4)17-27)30-32(11,12)24(5,6)7/h14-15,18-20,22-23,27H,13,16-17H2,1-12H3/b15-14+/t18-,19+,20+,22-,23+,26+/m1/s1
InChIKeyBDEQLCZFPMHIAE-TZIRTYEQSA-N
XLogP6.11
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.77
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,4R,6S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-hydroxy-4,6,8-trimethylnon-1-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,4R,6S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-hydroxy-4,6,8-trimethylnon-1-en-3-one?
The IUPAC name of (E,4R,6S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-hydroxy-4,6,8-trimethylnon-1-en-3-one (CID 11305939) is (E,4R,6S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-hydroxy-4,6,8-trimethylnon-1-en-3-one.
What is the SMILES notation for (E,4R,6S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-hydroxy-4,6,8-trimethylnon-1-en-3-one?
The canonical SMILES for (E,4R,6S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-hydroxy-4,6,8-trimethylnon-1-en-3-one is CC[C@H]1OC(C)(C)O[C@@]1(C)/C=C/C(=O)[C@H](C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO.
What is the InChIKey of (E,4R,6S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-hydroxy-4,6,8-trimethylnon-1-en-3-one?
The InChIKey is BDEQLCZFPMHIAE-TZIRTYEQSA-N. The full InChI is InChI=1S/C26H50O5Si/c1-13-22-26(10,31-25(8,9)29-22)15-14-21(28)18(2)16-19(3)23(20(4)17-27)30-32(11,12)24(5,6)7/h14-15,18-20,22-23,27H,13,16-17H2,1-12H3/b15-14+/t18-,19+,20+,22-,23+,26+/m1/s1.
What are the key properties of (E,4R,6S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-hydroxy-4,6,8-trimethylnon-1-en-3-one?
(E,4R,6S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-hydroxy-4,6,8-trimethylnon-1-en-3-one has a molecular weight of 470.77 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,6S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-hydroxy-4,6,8-trimethylnon-1-en-3-one is sourced from PubChem (CID 11305939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).