(4S,7R,8S,9R,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione

C33H62O6Si2 — CID 10121687

IUPAC(4S,7R,8S,9R,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESCC(=O)[C@@H]1C/C=C\CCC[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C33H62O6Si2/c1-23-20-18-16-17-19-21-26(25(3)34)37-28(35)22-27(38-40(12,13)31(4,5)6)33(10,11)30(36)24(2)29(23)39-41(14,15)32(7,8)9/h17,19,23-24,26-27,29H,16,18,20-22H2,1-15H3/b19-17-/t23-,24-,26+,27+,29+/m1/s1
InChIKeyNUPNDTWPNCURJQ-SLRLFWHTSA-N
MW611.03 g/mol
LogP8.66
Rot. Bonds5

About (4S,7R,8S,9R,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione

(4S,7R,8S,9R,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 10121687) has the molecular formula C33H62O6Si2 and a molecular weight of 611.03 g/mol. Its IUPAC name is (4S,7R,8S,9R,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9R,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID10121687
Molecular FormulaC33H62O6Si2
Molecular Weight611.03 g/mol
Exact Mass610.41
IUPAC Name(4S,7R,8S,9R,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESCC(=O)[C@@H]1C/C=C\CCC[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C33H62O6Si2/c1-23-20-18-16-17-19-21-26(25(3)34)37-28(35)22-27(38-40(12,13)31(4,5)6)33(10,11)30(36)24(2)29(23)39-41(14,15)32(7,8)9/h17,19,23-24,26-27,29H,16,18,20-22H2,1-15H3/b19-17-/t23-,24-,26+,27+,29+/m1/s1
InChIKeyNUPNDTWPNCURJQ-SLRLFWHTSA-N
XLogP8.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.03
LogP ≤ 58.66
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,9R,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9R,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (4S,7R,8S,9R,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione (CID 10121687) is (4S,7R,8S,9R,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9R,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9R,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione is CC(=O)[C@@H]1C/C=C\CCC[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1.
What is the InChIKey of (4S,7R,8S,9R,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is NUPNDTWPNCURJQ-SLRLFWHTSA-N. The full InChI is InChI=1S/C33H62O6Si2/c1-23-20-18-16-17-19-21-26(25(3)34)37-28(35)22-27(38-40(12,13)31(4,5)6)33(10,11)30(36)24(2)29(23)39-41(14,15)32(7,8)9/h17,19,23-24,26-27,29H,16,18,20-22H2,1-15H3/b19-17-/t23-,24-,26+,27+,29+/m1/s1.
What are the key properties of (4S,7R,8S,9R,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
(4S,7R,8S,9R,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 611.03 g/mol, XLogP of 8.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9R,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 10121687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).