(E,2S,3S)-6-[(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2,4-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-1-ol

C34H66O6Si2 — CID 134931436

IUPAC(E,2S,3S)-6-[(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2,4-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-1-ol
SMILESCC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C/C=C(\C)[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)CO)O2
InChIInChI=1S/C34H66O6Si2/c1-14-25(2)32-27(4)17-18-34(39-32)22-30(40-42(12,13)33(6,7)8)21-29(38-34)16-15-26(3)31(28(5)23-35)37-24-36-19-20-41(9,10)11/h15,17-18,25,27-32,35H,14,16,19-24H2,1-13H3/b26-15+/t25-,27-,28-,29+,30-,31+,32+,34+/m0/s1
InChIKeyJMSZDLPBPVYXIJ-SHFFVBNESA-N
MW627.07 g/mol
LogP8.55
Rot. Bonds15

About (E,2S,3S)-6-[(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2,4-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-1-ol

(E,2S,3S)-6-[(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2,4-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-1-ol (PubChem CID 134931436) has the molecular formula C34H66O6Si2 and a molecular weight of 627.07 g/mol. Its IUPAC name is (E,2S,3S)-6-[(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2,4-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-1-ol.

Molecular Properties

Compound Name(E,2S,3S)-6-[(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2,4-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-1-ol
PubChem CID134931436
Molecular FormulaC34H66O6Si2
Molecular Weight627.07 g/mol
Exact Mass626.44
IUPAC Name(E,2S,3S)-6-[(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2,4-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-1-ol
SMILESCC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C/C=C(\C)[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)CO)O2
InChIInChI=1S/C34H66O6Si2/c1-14-25(2)32-27(4)17-18-34(39-32)22-30(40-42(12,13)33(6,7)8)21-29(38-34)16-15-26(3)31(28(5)23-35)37-24-36-19-20-41(9,10)11/h15,17-18,25,27-32,35H,14,16,19-24H2,1-13H3/b26-15+/t25-,27-,28-,29+,30-,31+,32+,34+/m0/s1
InChIKeyJMSZDLPBPVYXIJ-SHFFVBNESA-N
XLogP8.55
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.07
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E,2S,3S)-6-[(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2,4-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-6-[(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2,4-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-1-ol?
The IUPAC name of (E,2S,3S)-6-[(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2,4-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-1-ol (CID 134931436) is (E,2S,3S)-6-[(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2,4-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-1-ol.
What is the SMILES notation for (E,2S,3S)-6-[(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2,4-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-1-ol?
The canonical SMILES for (E,2S,3S)-6-[(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2,4-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-1-ol is CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C/C=C(\C)[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)CO)O2.
What is the InChIKey of (E,2S,3S)-6-[(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2,4-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-1-ol?
The InChIKey is JMSZDLPBPVYXIJ-SHFFVBNESA-N. The full InChI is InChI=1S/C34H66O6Si2/c1-14-25(2)32-27(4)17-18-34(39-32)22-30(40-42(12,13)33(6,7)8)21-29(38-34)16-15-26(3)31(28(5)23-35)37-24-36-19-20-41(9,10)11/h15,17-18,25,27-32,35H,14,16,19-24H2,1-13H3/b26-15+/t25-,27-,28-,29+,30-,31+,32+,34+/m0/s1.
What are the key properties of (E,2S,3S)-6-[(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2,4-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-1-ol?
(E,2S,3S)-6-[(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2,4-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-1-ol has a molecular weight of 627.07 g/mol, XLogP of 8.55, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S)-6-[(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2,4-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-1-ol is sourced from PubChem (CID 134931436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).