(4R)-4-[(E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8-methylundec-2-en-9-ynoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one

C29H43NO4SSi — CID 11272531

IUPAC(4R)-4-[(E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8-methylundec-2-en-9-ynoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
SMILESCC#C[C@@H](C)CC[C@H](C/C=C/C(=O)[C@@H]1CSC(=O)N1Cc1ccc(OC)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H43NO4SSi/c1-9-11-22(2)14-17-25(34-36(7,8)29(3,4)5)12-10-13-27(31)26-21-35-28(32)30(26)20-23-15-18-24(33-6)19-16-23/h10,13,15-16,18-19,22,25-26H,12,14,17,20-21H2,1-8H3/b13-10+/t22-,25+,26+/m1/s1
InChIKeyHSHAZUIBVFZUNZ-DIPSSQFOSA-N
MW529.82 g/mol
LogP7.08
Rot. Bonds12

About (4R)-4-[(E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8-methylundec-2-en-9-ynoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one

(4R)-4-[(E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8-methylundec-2-en-9-ynoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one (PubChem CID 11272531) has the molecular formula C29H43NO4SSi and a molecular weight of 529.82 g/mol. Its IUPAC name is (4R)-4-[(E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8-methylundec-2-en-9-ynoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8-methylundec-2-en-9-ynoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
PubChem CID11272531
Molecular FormulaC29H43NO4SSi
Molecular Weight529.82 g/mol
Exact Mass529.27
IUPAC Name(4R)-4-[(E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8-methylundec-2-en-9-ynoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
SMILESCC#C[C@@H](C)CC[C@H](C/C=C/C(=O)[C@@H]1CSC(=O)N1Cc1ccc(OC)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H43NO4SSi/c1-9-11-22(2)14-17-25(34-36(7,8)29(3,4)5)12-10-13-27(31)26-21-35-28(32)30(26)20-23-15-18-24(33-6)19-16-23/h10,13,15-16,18-19,22,25-26H,12,14,17,20-21H2,1-8H3/b13-10+/t22-,25+,26+/m1/s1
InChIKeyHSHAZUIBVFZUNZ-DIPSSQFOSA-N
XLogP7.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.82
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8-methylundec-2-en-9-ynoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?
The IUPAC name of (4R)-4-[(E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8-methylundec-2-en-9-ynoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one (CID 11272531) is (4R)-4-[(E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8-methylundec-2-en-9-ynoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one.
What is the SMILES notation for (4R)-4-[(E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8-methylundec-2-en-9-ynoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?
The canonical SMILES for (4R)-4-[(E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8-methylundec-2-en-9-ynoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one is CC#C[C@@H](C)CC[C@H](C/C=C/C(=O)[C@@H]1CSC(=O)N1Cc1ccc(OC)cc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R)-4-[(E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8-methylundec-2-en-9-ynoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?
The InChIKey is HSHAZUIBVFZUNZ-DIPSSQFOSA-N. The full InChI is InChI=1S/C29H43NO4SSi/c1-9-11-22(2)14-17-25(34-36(7,8)29(3,4)5)12-10-13-27(31)26-21-35-28(32)30(26)20-23-15-18-24(33-6)19-16-23/h10,13,15-16,18-19,22,25-26H,12,14,17,20-21H2,1-8H3/b13-10+/t22-,25+,26+/m1/s1.
What are the key properties of (4R)-4-[(E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8-methylundec-2-en-9-ynoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?
(4R)-4-[(E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8-methylundec-2-en-9-ynoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one has a molecular weight of 529.82 g/mol, XLogP of 7.08, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(E,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-8-methylundec-2-en-9-ynoyl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 11272531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).