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

C22H42O4Si — CID 59438726

IUPAC(3S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,6,8-hexamethyl-5-oxodec-9-enoic acid
SMILESC=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)C(C)(C)[C@@H](C)CC(=O)O
InChIInChI=1S/C22H42O4Si/c1-13-15(2)18(26-27(11,12)20(4,5)6)22(9,10)19(25)21(7,8)16(3)14-17(23)24/h13,15-16,18H,1,14H2,2-12H3,(H,23,24)/t15-,16-,18-/m0/s1
InChIKeyBDSMIBPNMCPDAX-BQFCYCMXSA-N
MW398.66 g/mol
LogP5.93
Rot. Bonds10

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

(3S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,6,8-hexamethyl-5-oxodec-9-enoic acid (PubChem CID 59438726) has the molecular formula C22H42O4Si and a molecular weight of 398.66 g/mol. Its IUPAC name is (3S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,6,8-hexamethyl-5-oxodec-9-enoic acid.

Molecular Properties

Compound Name(3S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,6,8-hexamethyl-5-oxodec-9-enoic acid
PubChem CID59438726
Molecular FormulaC22H42O4Si
Molecular Weight398.66 g/mol
Exact Mass398.29
IUPAC Name(3S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,6,8-hexamethyl-5-oxodec-9-enoic acid
SMILESC=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)C(C)(C)[C@@H](C)CC(=O)O
InChIInChI=1S/C22H42O4Si/c1-13-15(2)18(26-27(11,12)20(4,5)6)22(9,10)19(25)21(7,8)16(3)14-17(23)24/h13,15-16,18H,1,14H2,2-12H3,(H,23,24)/t15-,16-,18-/m0/s1
InChIKeyBDSMIBPNMCPDAX-BQFCYCMXSA-N
XLogP5.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.66
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,6,8-hexamethyl-5-oxodec-9-enoic acid?
The IUPAC name of (3S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,6,8-hexamethyl-5-oxodec-9-enoic acid (CID 59438726) is (3S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,6,8-hexamethyl-5-oxodec-9-enoic acid.
What is the SMILES notation for (3S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,6,8-hexamethyl-5-oxodec-9-enoic acid?
The canonical SMILES for (3S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,6,8-hexamethyl-5-oxodec-9-enoic acid is C=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)C(C)(C)[C@@H](C)CC(=O)O.
What is the InChIKey of (3S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,6,8-hexamethyl-5-oxodec-9-enoic acid?
The InChIKey is BDSMIBPNMCPDAX-BQFCYCMXSA-N. The full InChI is InChI=1S/C22H42O4Si/c1-13-15(2)18(26-27(11,12)20(4,5)6)22(9,10)19(25)21(7,8)16(3)14-17(23)24/h13,15-16,18H,1,14H2,2-12H3,(H,23,24)/t15-,16-,18-/m0/s1.
What are the key properties of (3S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,6,8-hexamethyl-5-oxodec-9-enoic acid?
(3S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,6,8-hexamethyl-5-oxodec-9-enoic acid has a molecular weight of 398.66 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,6,8-hexamethyl-5-oxodec-9-enoic acid is sourced from PubChem (CID 59438726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).