(3S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4,6,6,8-pentamethyl-5-oxodec-9-enoic acid

C21H40O5Si — CID 58810576

IUPAC(3S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4,6,6,8-pentamethyl-5-oxodec-9-enoic acid
SMILESC=C[C@H](C)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)C(C)(C)[C@@H](O)CC(=O)O
InChIInChI=1S/C21H40O5Si/c1-12-14(2)17(26-27(10,11)19(3,4)5)21(8,9)18(25)20(6,7)15(22)13-16(23)24/h12,14-15,17,22H,1,13H2,2-11H3,(H,23,24)/t14-,15-,17?/m0/s1
InChIKeyZJVQUAAAGKHAOO-GIIGEWEBSA-N
MW400.63 g/mol
LogP4.66
Rot. Bonds10

About (3S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4,6,6,8-pentamethyl-5-oxodec-9-enoic acid

(3S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4,6,6,8-pentamethyl-5-oxodec-9-enoic acid (PubChem CID 58810576) has the molecular formula C21H40O5Si and a molecular weight of 400.63 g/mol. Its IUPAC name is (3S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4,6,6,8-pentamethyl-5-oxodec-9-enoic acid.

Molecular Properties

Compound Name(3S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4,6,6,8-pentamethyl-5-oxodec-9-enoic acid
PubChem CID58810576
Molecular FormulaC21H40O5Si
Molecular Weight400.63 g/mol
Exact Mass400.26
IUPAC Name(3S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4,6,6,8-pentamethyl-5-oxodec-9-enoic acid
SMILESC=C[C@H](C)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)C(C)(C)[C@@H](O)CC(=O)O
InChIInChI=1S/C21H40O5Si/c1-12-14(2)17(26-27(10,11)19(3,4)5)21(8,9)18(25)20(6,7)15(22)13-16(23)24/h12,14-15,17,22H,1,13H2,2-11H3,(H,23,24)/t14-,15-,17?/m0/s1
InChIKeyZJVQUAAAGKHAOO-GIIGEWEBSA-N
XLogP4.66
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.63
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4,6,6,8-pentamethyl-5-oxodec-9-enoic acid?
The IUPAC name of (3S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4,6,6,8-pentamethyl-5-oxodec-9-enoic acid (CID 58810576) is (3S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4,6,6,8-pentamethyl-5-oxodec-9-enoic acid.
What is the SMILES notation for (3S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4,6,6,8-pentamethyl-5-oxodec-9-enoic acid?
The canonical SMILES for (3S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4,6,6,8-pentamethyl-5-oxodec-9-enoic acid is C=C[C@H](C)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)C(C)(C)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4,6,6,8-pentamethyl-5-oxodec-9-enoic acid?
The InChIKey is ZJVQUAAAGKHAOO-GIIGEWEBSA-N. The full InChI is InChI=1S/C21H40O5Si/c1-12-14(2)17(26-27(10,11)19(3,4)5)21(8,9)18(25)20(6,7)15(22)13-16(23)24/h12,14-15,17,22H,1,13H2,2-11H3,(H,23,24)/t14-,15-,17?/m0/s1.
What are the key properties of (3S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4,6,6,8-pentamethyl-5-oxodec-9-enoic acid?
(3S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4,6,6,8-pentamethyl-5-oxodec-9-enoic acid has a molecular weight of 400.63 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4,6,6,8-pentamethyl-5-oxodec-9-enoic acid is sourced from PubChem (CID 58810576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).