(4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione

C34H62O6Si2 — CID 11354084

IUPAC(4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESCC[Si](CC)(CC)O[C@H]1CC(=O)O[C@H](C(C)=O)C/C=C(/C)C/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C1(C)C
InChIInChI=1S/C34H62O6Si2/c1-15-42(16-2,17-3)39-29-23-30(36)38-28(27(7)35)22-21-24(4)19-18-20-25(5)31(26(6)32(37)34(29,11)12)40-41(13,14)33(8,9)10/h18,20-21,25-26,28-29,31H,15-17,19,22-23H2,1-14H3/b20-18+,24-21-/t25-,26+,28-,29-,31-/m0/s1
InChIKeyBPJMJCGODGISGH-SJHWKXAQSA-N
MW623.04 g/mol
LogP8.82
Rot. Bonds8

About (4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione

(4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione (PubChem CID 11354084) has the molecular formula C34H62O6Si2 and a molecular weight of 623.04 g/mol. Its IUPAC name is (4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione
PubChem CID11354084
Molecular FormulaC34H62O6Si2
Molecular Weight623.04 g/mol
Exact Mass622.41
IUPAC Name(4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESCC[Si](CC)(CC)O[C@H]1CC(=O)O[C@H](C(C)=O)C/C=C(/C)C/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C1(C)C
InChIInChI=1S/C34H62O6Si2/c1-15-42(16-2,17-3)39-29-23-30(36)38-28(27(7)35)22-21-24(4)19-18-20-25(5)31(26(6)32(37)34(29,11)12)40-41(13,14)33(8,9)10/h18,20-21,25-26,28-29,31H,15-17,19,22-23H2,1-14H3/b20-18+,24-21-/t25-,26+,28-,29-,31-/m0/s1
InChIKeyBPJMJCGODGISGH-SJHWKXAQSA-N
XLogP8.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.04
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione (CID 11354084) is (4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione is CC[Si](CC)(CC)O[C@H]1CC(=O)O[C@H](C(C)=O)C/C=C(/C)C/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C1(C)C.
What is the InChIKey of (4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The InChIKey is BPJMJCGODGISGH-SJHWKXAQSA-N. The full InChI is InChI=1S/C34H62O6Si2/c1-15-42(16-2,17-3)39-29-23-30(36)38-28(27(7)35)22-21-24(4)19-18-20-25(5)31(26(6)32(37)34(29,11)12)40-41(13,14)33(8,9)10/h18,20-21,25-26,28-29,31H,15-17,19,22-23H2,1-14H3/b20-18+,24-21-/t25-,26+,28-,29-,31-/m0/s1.
What are the key properties of (4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione?
(4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione has a molecular weight of 623.04 g/mol, XLogP of 8.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione is sourced from PubChem (CID 11354084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).