(2R,3S,4S,5S,6E,8S,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylundeca-6,9-dien-1-ol

C33H58O7Si — CID 11444739

IUPAC(2R,3S,4S,5S,6E,8S,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylundeca-6,9-dien-1-ol
SMILESC/C=C\[C@H](C)/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COCOCCOC)[C@@H](OCc1ccc(OC)cc1)[C@H](C)CO
InChIInChI=1S/C33H58O7Si/c1-12-13-25(2)20-26(3)32(40-41(10,11)33(5,6)7)30(23-38-24-37-19-18-35-8)31(27(4)21-34)39-22-28-14-16-29(36-9)17-15-28/h12-17,20,25,27,30-32,34H,18-19,21-24H2,1-11H3/b13-12-,26-20+/t25-,27+,30-,31-,32+/m0/s1
InChIKeyRCUPXTNWOKHWGK-YHQYXZGESA-N
MW594.91 g/mol
LogP7.01
Rot. Bonds20

About (2R,3S,4S,5S,6E,8S,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylundeca-6,9-dien-1-ol

(2R,3S,4S,5S,6E,8S,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylundeca-6,9-dien-1-ol (PubChem CID 11444739) has the molecular formula C33H58O7Si and a molecular weight of 594.91 g/mol. Its IUPAC name is (2R,3S,4S,5S,6E,8S,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylundeca-6,9-dien-1-ol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6E,8S,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylundeca-6,9-dien-1-ol
PubChem CID11444739
Molecular FormulaC33H58O7Si
Molecular Weight594.91 g/mol
Exact Mass594.40
IUPAC Name(2R,3S,4S,5S,6E,8S,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylundeca-6,9-dien-1-ol
SMILESC/C=C\[C@H](C)/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COCOCCOC)[C@@H](OCc1ccc(OC)cc1)[C@H](C)CO
InChIInChI=1S/C33H58O7Si/c1-12-13-25(2)20-26(3)32(40-41(10,11)33(5,6)7)30(23-38-24-37-19-18-35-8)31(27(4)21-34)39-22-28-14-16-29(36-9)17-15-28/h12-17,20,25,27,30-32,34H,18-19,21-24H2,1-11H3/b13-12-,26-20+/t25-,27+,30-,31-,32+/m0/s1
InChIKeyRCUPXTNWOKHWGK-YHQYXZGESA-N
XLogP7.01
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.91
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (2R,3S,4S,5S,6E,8S,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylundeca-6,9-dien-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6E,8S,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylundeca-6,9-dien-1-ol?
The IUPAC name of (2R,3S,4S,5S,6E,8S,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylundeca-6,9-dien-1-ol (CID 11444739) is (2R,3S,4S,5S,6E,8S,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylundeca-6,9-dien-1-ol.
What is the SMILES notation for (2R,3S,4S,5S,6E,8S,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylundeca-6,9-dien-1-ol?
The canonical SMILES for (2R,3S,4S,5S,6E,8S,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylundeca-6,9-dien-1-ol is C/C=C\[C@H](C)/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COCOCCOC)[C@@H](OCc1ccc(OC)cc1)[C@H](C)CO.
What is the InChIKey of (2R,3S,4S,5S,6E,8S,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylundeca-6,9-dien-1-ol?
The InChIKey is RCUPXTNWOKHWGK-YHQYXZGESA-N. The full InChI is InChI=1S/C33H58O7Si/c1-12-13-25(2)20-26(3)32(40-41(10,11)33(5,6)7)30(23-38-24-37-19-18-35-8)31(27(4)21-34)39-22-28-14-16-29(36-9)17-15-28/h12-17,20,25,27,30-32,34H,18-19,21-24H2,1-11H3/b13-12-,26-20+/t25-,27+,30-,31-,32+/m0/s1.
What are the key properties of (2R,3S,4S,5S,6E,8S,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylundeca-6,9-dien-1-ol?
(2R,3S,4S,5S,6E,8S,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylundeca-6,9-dien-1-ol has a molecular weight of 594.91 g/mol, XLogP of 7.01, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6E,8S,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxymethyl)-3-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylundeca-6,9-dien-1-ol is sourced from PubChem (CID 11444739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).