(3E,6R,7R,8Z,10E,13S,15R)-6-methyl-7,13-bis(triethylsilyloxy)-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione

C31H54O5Si2 — CID 21457449

IUPAC(3E,6R,7R,8Z,10E,13S,15R)-6-methyl-7,13-bis(triethylsilyloxy)-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione
SMILESCC[Si](CC)(CC)O[C@H]1C/C=C/C=C\[C@H](O[Si](CC)(CC)CC)[C@H](C)C/C=C/CC2C(=O)C[C@@H](C1)OC2=O
InChIInChI=1S/C31H54O5Si2/c1-8-37(9-2,10-3)35-26-20-15-14-16-22-30(36-38(11-4,12-5)13-6)25(7)19-17-18-21-28-29(32)24-27(23-26)34-31(28)33/h14-18,22,25-28,30H,8-13,19-21,23-24H2,1-7H3/b15-14+,18-17+,22-16-/t25-,26+,27-,28?,30+/m1/s1
InChIKeyWQPYOQYSMVIKNX-PNKYCPATSA-N
MW562.94 g/mol
LogP8.15
Rot. Bonds10

About (3E,6R,7R,8Z,10E,13S,15R)-6-methyl-7,13-bis(triethylsilyloxy)-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione

(3E,6R,7R,8Z,10E,13S,15R)-6-methyl-7,13-bis(triethylsilyloxy)-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione (PubChem CID 21457449) has the molecular formula C31H54O5Si2 and a molecular weight of 562.94 g/mol. Its IUPAC name is (3E,6R,7R,8Z,10E,13S,15R)-6-methyl-7,13-bis(triethylsilyloxy)-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione.

Molecular Properties

Compound Name(3E,6R,7R,8Z,10E,13S,15R)-6-methyl-7,13-bis(triethylsilyloxy)-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione
PubChem CID21457449
Molecular FormulaC31H54O5Si2
Molecular Weight562.94 g/mol
Exact Mass562.35
IUPAC Name(3E,6R,7R,8Z,10E,13S,15R)-6-methyl-7,13-bis(triethylsilyloxy)-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione
SMILESCC[Si](CC)(CC)O[C@H]1C/C=C/C=C\[C@H](O[Si](CC)(CC)CC)[C@H](C)C/C=C/CC2C(=O)C[C@@H](C1)OC2=O
InChIInChI=1S/C31H54O5Si2/c1-8-37(9-2,10-3)35-26-20-15-14-16-22-30(36-38(11-4,12-5)13-6)25(7)19-17-18-21-28-29(32)24-27(23-26)34-31(28)33/h14-18,22,25-28,30H,8-13,19-21,23-24H2,1-7H3/b15-14+,18-17+,22-16-/t25-,26+,27-,28?,30+/m1/s1
InChIKeyWQPYOQYSMVIKNX-PNKYCPATSA-N
XLogP8.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.94
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 (3E,6R,7R,8Z,10E,13S,15R)-6-methyl-7,13-bis(triethylsilyloxy)-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione?
The IUPAC name of (3E,6R,7R,8Z,10E,13S,15R)-6-methyl-7,13-bis(triethylsilyloxy)-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione (CID 21457449) is (3E,6R,7R,8Z,10E,13S,15R)-6-methyl-7,13-bis(triethylsilyloxy)-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione.
What is the SMILES notation for (3E,6R,7R,8Z,10E,13S,15R)-6-methyl-7,13-bis(triethylsilyloxy)-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione?
The canonical SMILES for (3E,6R,7R,8Z,10E,13S,15R)-6-methyl-7,13-bis(triethylsilyloxy)-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione is CC[Si](CC)(CC)O[C@H]1C/C=C/C=C\[C@H](O[Si](CC)(CC)CC)[C@H](C)C/C=C/CC2C(=O)C[C@@H](C1)OC2=O.
What is the InChIKey of (3E,6R,7R,8Z,10E,13S,15R)-6-methyl-7,13-bis(triethylsilyloxy)-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione?
The InChIKey is WQPYOQYSMVIKNX-PNKYCPATSA-N. The full InChI is InChI=1S/C31H54O5Si2/c1-8-37(9-2,10-3)35-26-20-15-14-16-22-30(36-38(11-4,12-5)13-6)25(7)19-17-18-21-28-29(32)24-27(23-26)34-31(28)33/h14-18,22,25-28,30H,8-13,19-21,23-24H2,1-7H3/b15-14+,18-17+,22-16-/t25-,26+,27-,28?,30+/m1/s1.
What are the key properties of (3E,6R,7R,8Z,10E,13S,15R)-6-methyl-7,13-bis(triethylsilyloxy)-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione?
(3E,6R,7R,8Z,10E,13S,15R)-6-methyl-7,13-bis(triethylsilyloxy)-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione has a molecular weight of 562.94 g/mol, XLogP of 8.15, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6R,7R,8Z,10E,13S,15R)-6-methyl-7,13-bis(triethylsilyloxy)-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione is sourced from PubChem (CID 21457449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).