(5S,6S,8E,11R,12S,14E,16R)-5-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-6,8,12,14-tetramethyl-16-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]heptadeca-8,14-dienoic acid

C36H66O6Si — CID 11250587

IUPAC(5S,6S,8E,11R,12S,14E,16R)-5-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-6,8,12,14-tetramethyl-16-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]heptadeca-8,14-dienoic acid
SMILESC/C(=C\[C@@H](C)[C@H]1C[C@@H](C)OC2(CCCC2)O1)C[C@H](C)[C@H](O)C/C=C(\C)C[C@H](C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H66O6Si/c1-25(21-28(4)32(15-14-16-34(38)39)42-43(10,11)35(7,8)9)17-18-31(37)27(3)22-26(2)23-29(5)33-24-30(6)40-36(41-33)19-12-13-20-36/h17,23,27-33,37H,12-16,18-22,24H2,1-11H3,(H,38,39)/b25-17+,26-23+/t27-,28-,29+,30+,31+,32-,33+/m0/s1
InChIKeyZWIYGYQJQKTEMK-ONVJPEOESA-N
MW623.00 g/mol
LogP9.43
Rot. Bonds16

About (5S,6S,8E,11R,12S,14E,16R)-5-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-6,8,12,14-tetramethyl-16-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]heptadeca-8,14-dienoic acid

(5S,6S,8E,11R,12S,14E,16R)-5-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-6,8,12,14-tetramethyl-16-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]heptadeca-8,14-dienoic acid (PubChem CID 11250587) has the molecular formula C36H66O6Si and a molecular weight of 623.00 g/mol. Its IUPAC name is (5S,6S,8E,11R,12S,14E,16R)-5-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-6,8,12,14-tetramethyl-16-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]heptadeca-8,14-dienoic acid.

Molecular Properties

Compound Name(5S,6S,8E,11R,12S,14E,16R)-5-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-6,8,12,14-tetramethyl-16-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]heptadeca-8,14-dienoic acid
PubChem CID11250587
Molecular FormulaC36H66O6Si
Molecular Weight623.00 g/mol
Exact Mass622.46
IUPAC Name(5S,6S,8E,11R,12S,14E,16R)-5-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-6,8,12,14-tetramethyl-16-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]heptadeca-8,14-dienoic acid
SMILESC/C(=C\[C@@H](C)[C@H]1C[C@@H](C)OC2(CCCC2)O1)C[C@H](C)[C@H](O)C/C=C(\C)C[C@H](C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H66O6Si/c1-25(21-28(4)32(15-14-16-34(38)39)42-43(10,11)35(7,8)9)17-18-31(37)27(3)22-26(2)23-29(5)33-24-30(6)40-36(41-33)19-12-13-20-36/h17,23,27-33,37H,12-16,18-22,24H2,1-11H3,(H,38,39)/b25-17+,26-23+/t27-,28-,29+,30+,31+,32-,33+/m0/s1
InChIKeyZWIYGYQJQKTEMK-ONVJPEOESA-N
XLogP9.43
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.00
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S,6S,8E,11R,12S,14E,16R)-5-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-6,8,12,14-tetramethyl-16-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]heptadeca-8,14-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6S,8E,11R,12S,14E,16R)-5-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-6,8,12,14-tetramethyl-16-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]heptadeca-8,14-dienoic acid?
The IUPAC name of (5S,6S,8E,11R,12S,14E,16R)-5-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-6,8,12,14-tetramethyl-16-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]heptadeca-8,14-dienoic acid (CID 11250587) is (5S,6S,8E,11R,12S,14E,16R)-5-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-6,8,12,14-tetramethyl-16-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]heptadeca-8,14-dienoic acid.
What is the SMILES notation for (5S,6S,8E,11R,12S,14E,16R)-5-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-6,8,12,14-tetramethyl-16-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]heptadeca-8,14-dienoic acid?
The canonical SMILES for (5S,6S,8E,11R,12S,14E,16R)-5-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-6,8,12,14-tetramethyl-16-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]heptadeca-8,14-dienoic acid is C/C(=C\[C@@H](C)[C@H]1C[C@@H](C)OC2(CCCC2)O1)C[C@H](C)[C@H](O)C/C=C(\C)C[C@H](C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5S,6S,8E,11R,12S,14E,16R)-5-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-6,8,12,14-tetramethyl-16-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]heptadeca-8,14-dienoic acid?
The InChIKey is ZWIYGYQJQKTEMK-ONVJPEOESA-N. The full InChI is InChI=1S/C36H66O6Si/c1-25(21-28(4)32(15-14-16-34(38)39)42-43(10,11)35(7,8)9)17-18-31(37)27(3)22-26(2)23-29(5)33-24-30(6)40-36(41-33)19-12-13-20-36/h17,23,27-33,37H,12-16,18-22,24H2,1-11H3,(H,38,39)/b25-17+,26-23+/t27-,28-,29+,30+,31+,32-,33+/m0/s1.
What are the key properties of (5S,6S,8E,11R,12S,14E,16R)-5-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-6,8,12,14-tetramethyl-16-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]heptadeca-8,14-dienoic acid?
(5S,6S,8E,11R,12S,14E,16R)-5-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-6,8,12,14-tetramethyl-16-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]heptadeca-8,14-dienoic acid has a molecular weight of 623.00 g/mol, XLogP of 9.43, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,8E,11R,12S,14E,16R)-5-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-6,8,12,14-tetramethyl-16-[(7R,9R)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]heptadeca-8,14-dienoic acid is sourced from PubChem (CID 11250587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).