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

C29H50O5Si — CID 71105779

IUPAC(4S,7R,8S,9S,10E,13Z)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9,13-hexamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESCC(=O)C1C/C=C(/C)C/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O1
InChIInChI=1S/C29H50O5Si/c1-19-14-13-15-20(2)26(34-35(11,12)28(6,7)8)22(4)27(32)29(9,10)21(3)18-25(31)33-24(17-16-19)23(5)30/h13,15-16,20-22,24,26H,14,17-18H2,1-12H3/b15-13+,19-16-/t20-,21-,22+,24?,26-/m0/s1
InChIKeyFCFZINFNGXTIDG-YRQQQONISA-N
MW506.80 g/mol
LogP7.07
Rot. Bonds3

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

(4S,7R,8S,9S,10E,13Z)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9,13-hexamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione (PubChem CID 71105779) has the molecular formula C29H50O5Si and a molecular weight of 506.80 g/mol. Its IUPAC name is (4S,7R,8S,9S,10E,13Z)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9,13-hexamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,10E,13Z)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9,13-hexamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione
PubChem CID71105779
Molecular FormulaC29H50O5Si
Molecular Weight506.80 g/mol
Exact Mass506.34
IUPAC Name(4S,7R,8S,9S,10E,13Z)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9,13-hexamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESCC(=O)C1C/C=C(/C)C/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O1
InChIInChI=1S/C29H50O5Si/c1-19-14-13-15-20(2)26(34-35(11,12)28(6,7)8)22(4)27(32)29(9,10)21(3)18-25(31)33-24(17-16-19)23(5)30/h13,15-16,20-22,24,26H,14,17-18H2,1-12H3/b15-13+,19-16-/t20-,21-,22+,24?,26-/m0/s1
InChIKeyFCFZINFNGXTIDG-YRQQQONISA-N
XLogP7.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.80
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4S,7R,8S,9S,10E,13Z)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9,13-hexamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,10E,13Z)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9,13-hexamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione (CID 71105779) is (4S,7R,8S,9S,10E,13Z)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9,13-hexamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,10E,13Z)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9,13-hexamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,10E,13Z)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9,13-hexamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione is CC(=O)C1C/C=C(/C)C/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O1.
What is the InChIKey of (4S,7R,8S,9S,10E,13Z)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9,13-hexamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The InChIKey is FCFZINFNGXTIDG-YRQQQONISA-N. The full InChI is InChI=1S/C29H50O5Si/c1-19-14-13-15-20(2)26(34-35(11,12)28(6,7)8)22(4)27(32)29(9,10)21(3)18-25(31)33-24(17-16-19)23(5)30/h13,15-16,20-22,24,26H,14,17-18H2,1-12H3/b15-13+,19-16-/t20-,21-,22+,24?,26-/m0/s1.
What are the key properties of (4S,7R,8S,9S,10E,13Z)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9,13-hexamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione?
(4S,7R,8S,9S,10E,13Z)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9,13-hexamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione has a molecular weight of 506.80 g/mol, XLogP of 7.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,10E,13Z)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9,13-hexamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione is sourced from PubChem (CID 71105779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).