(E,3R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-4-ene-1,1,9,9-tetracarboxylic acid

C19H32O11Si — CID 87708248

IUPAC(E,3R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-4-ene-1,1,9,9-tetracarboxylic acid
SMILESCC(C)(C)[Si](C)(C)O/C(=C/[C@H](O)CC(C(=O)O)C(=O)O)C[C@H](O)CC(C(=O)O)C(=O)O
InChIInChI=1S/C19H32O11Si/c1-19(2,3)31(4,5)30-12(6-10(20)8-13(15(22)23)16(24)25)7-11(21)9-14(17(26)27)18(28)29/h6,10-11,13-14,20-21H,7-9H2,1-5H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)/b12-6+/t10-,11-/m0/s1
InChIKeySFSQBBRJBBZKFJ-NYDONADRSA-N
MW464.54 g/mol
LogP1.36
Rot. Bonds13

About (E,3R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-4-ene-1,1,9,9-tetracarboxylic acid

(E,3R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-4-ene-1,1,9,9-tetracarboxylic acid (PubChem CID 87708248) has the molecular formula C19H32O11Si and a molecular weight of 464.54 g/mol. Its IUPAC name is (E,3R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-4-ene-1,1,9,9-tetracarboxylic acid.

Molecular Properties

Compound Name(E,3R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-4-ene-1,1,9,9-tetracarboxylic acid
PubChem CID87708248
Molecular FormulaC19H32O11Si
Molecular Weight464.54 g/mol
Exact Mass464.17
IUPAC Name(E,3R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-4-ene-1,1,9,9-tetracarboxylic acid
SMILESCC(C)(C)[Si](C)(C)O/C(=C/[C@H](O)CC(C(=O)O)C(=O)O)C[C@H](O)CC(C(=O)O)C(=O)O
InChIInChI=1S/C19H32O11Si/c1-19(2,3)31(4,5)30-12(6-10(20)8-13(15(22)23)16(24)25)7-11(21)9-14(17(26)27)18(28)29/h6,10-11,13-14,20-21H,7-9H2,1-5H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)/b12-6+/t10-,11-/m0/s1
InChIKeySFSQBBRJBBZKFJ-NYDONADRSA-N
XLogP1.36
TPSA198.89 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 51.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,3R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-4-ene-1,1,9,9-tetracarboxylic acid?
The IUPAC name of (E,3R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-4-ene-1,1,9,9-tetracarboxylic acid (CID 87708248) is (E,3R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-4-ene-1,1,9,9-tetracarboxylic acid.
What is the SMILES notation for (E,3R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-4-ene-1,1,9,9-tetracarboxylic acid?
The canonical SMILES for (E,3R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-4-ene-1,1,9,9-tetracarboxylic acid is CC(C)(C)[Si](C)(C)O/C(=C/[C@H](O)CC(C(=O)O)C(=O)O)C[C@H](O)CC(C(=O)O)C(=O)O.
What is the InChIKey of (E,3R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-4-ene-1,1,9,9-tetracarboxylic acid?
The InChIKey is SFSQBBRJBBZKFJ-NYDONADRSA-N. The full InChI is InChI=1S/C19H32O11Si/c1-19(2,3)31(4,5)30-12(6-10(20)8-13(15(22)23)16(24)25)7-11(21)9-14(17(26)27)18(28)29/h6,10-11,13-14,20-21H,7-9H2,1-5H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)/b12-6+/t10-,11-/m0/s1.
What are the key properties of (E,3R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-4-ene-1,1,9,9-tetracarboxylic acid?
(E,3R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-4-ene-1,1,9,9-tetracarboxylic acid has a molecular weight of 464.54 g/mol, XLogP of 1.36, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dihydroxynon-4-ene-1,1,9,9-tetracarboxylic acid is sourced from PubChem (CID 87708248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).