(4R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)oct-2-enoic acid

C16H32O5Si — CID 123369456

IUPAC(4R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)oct-2-enoic acid
SMILESCOCO[C@@H](C=CC(=O)O)CC[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32O5Si/c1-13(21-22(6,7)16(2,3)4)8-9-14(20-12-19-5)10-11-15(17)18/h10-11,13-14H,8-9,12H2,1-7H3,(H,17,18)/t13-,14-/m1/s1
InChIKeyZOYBFYFGDPIOQR-ZIAGYGMSSA-N
MW332.51 g/mol
LogP3.81
Rot. Bonds10

About (4R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)oct-2-enoic acid

(4R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)oct-2-enoic acid (PubChem CID 123369456) has the molecular formula C16H32O5Si and a molecular weight of 332.51 g/mol. Its IUPAC name is (4R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)oct-2-enoic acid.

Molecular Properties

Compound Name(4R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)oct-2-enoic acid
PubChem CID123369456
Molecular FormulaC16H32O5Si
Molecular Weight332.51 g/mol
Exact Mass332.20
IUPAC Name(4R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)oct-2-enoic acid
SMILESCOCO[C@@H](C=CC(=O)O)CC[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32O5Si/c1-13(21-22(6,7)16(2,3)4)8-9-14(20-12-19-5)10-11-15(17)18/h10-11,13-14H,8-9,12H2,1-7H3,(H,17,18)/t13-,14-/m1/s1
InChIKeyZOYBFYFGDPIOQR-ZIAGYGMSSA-N
XLogP3.81
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)oct-2-enoic acid?
The IUPAC name of (4R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)oct-2-enoic acid (CID 123369456) is (4R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)oct-2-enoic acid.
What is the SMILES notation for (4R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)oct-2-enoic acid?
The canonical SMILES for (4R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)oct-2-enoic acid is COCO[C@@H](C=CC(=O)O)CC[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)oct-2-enoic acid?
The InChIKey is ZOYBFYFGDPIOQR-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H32O5Si/c1-13(21-22(6,7)16(2,3)4)8-9-14(20-12-19-5)10-11-15(17)18/h10-11,13-14H,8-9,12H2,1-7H3,(H,17,18)/t13-,14-/m1/s1.
What are the key properties of (4R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)oct-2-enoic acid?
(4R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)oct-2-enoic acid has a molecular weight of 332.51 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)oct-2-enoic acid is sourced from PubChem (CID 123369456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).