(1S,7R)-3-[(1R,3R,4Z)-3,6-dimethyl-1-triethylsilyloxyhepta-4,6-dienyl]-5,8,8-trimethylbicyclo[5.1.0]oct-2-en-4-one

C26H44O2Si — CID 162418273

IUPAC(1S,7R)-3-[(1R,3R,4Z)-3,6-dimethyl-1-triethylsilyloxyhepta-4,6-dienyl]-5,8,8-trimethylbicyclo[5.1.0]oct-2-en-4-one
SMILESC=C(C)/C=C\[C@H](C)C[C@@H](O[Si](CC)(CC)CC)C1=C[C@H]2[C@@H](CC(C)C1=O)C2(C)C
InChIInChI=1S/C26H44O2Si/c1-10-29(11-2,12-3)28-24(15-19(6)14-13-18(4)5)21-17-23-22(26(23,8)9)16-20(7)25(21)27/h13-14,17,19-20,22-24H,4,10-12,15-16H2,1-3,5-9H3/b14-13-/t19-,20?,22+,23-,24+/m0/s1
InChIKeyZPGPZCRDUXZILW-VEVRMPJWSA-N
MW416.72 g/mol
LogP7.34
Rot. Bonds10

About (1S,7R)-3-[(1R,3R,4Z)-3,6-dimethyl-1-triethylsilyloxyhepta-4,6-dienyl]-5,8,8-trimethylbicyclo[5.1.0]oct-2-en-4-one

(1S,7R)-3-[(1R,3R,4Z)-3,6-dimethyl-1-triethylsilyloxyhepta-4,6-dienyl]-5,8,8-trimethylbicyclo[5.1.0]oct-2-en-4-one (PubChem CID 162418273) has the molecular formula C26H44O2Si and a molecular weight of 416.72 g/mol. Its IUPAC name is (1S,7R)-3-[(1R,3R,4Z)-3,6-dimethyl-1-triethylsilyloxyhepta-4,6-dienyl]-5,8,8-trimethylbicyclo[5.1.0]oct-2-en-4-one.

Molecular Properties

Compound Name(1S,7R)-3-[(1R,3R,4Z)-3,6-dimethyl-1-triethylsilyloxyhepta-4,6-dienyl]-5,8,8-trimethylbicyclo[5.1.0]oct-2-en-4-one
PubChem CID162418273
Molecular FormulaC26H44O2Si
Molecular Weight416.72 g/mol
Exact Mass416.31
IUPAC Name(1S,7R)-3-[(1R,3R,4Z)-3,6-dimethyl-1-triethylsilyloxyhepta-4,6-dienyl]-5,8,8-trimethylbicyclo[5.1.0]oct-2-en-4-one
SMILESC=C(C)/C=C\[C@H](C)C[C@@H](O[Si](CC)(CC)CC)C1=C[C@H]2[C@@H](CC(C)C1=O)C2(C)C
InChIInChI=1S/C26H44O2Si/c1-10-29(11-2,12-3)28-24(15-19(6)14-13-18(4)5)21-17-23-22(26(23,8)9)16-20(7)25(21)27/h13-14,17,19-20,22-24H,4,10-12,15-16H2,1-3,5-9H3/b14-13-/t19-,20?,22+,23-,24+/m0/s1
InChIKeyZPGPZCRDUXZILW-VEVRMPJWSA-N
XLogP7.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.72
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,7R)-3-[(1R,3R,4Z)-3,6-dimethyl-1-triethylsilyloxyhepta-4,6-dienyl]-5,8,8-trimethylbicyclo[5.1.0]oct-2-en-4-one?
The IUPAC name of (1S,7R)-3-[(1R,3R,4Z)-3,6-dimethyl-1-triethylsilyloxyhepta-4,6-dienyl]-5,8,8-trimethylbicyclo[5.1.0]oct-2-en-4-one (CID 162418273) is (1S,7R)-3-[(1R,3R,4Z)-3,6-dimethyl-1-triethylsilyloxyhepta-4,6-dienyl]-5,8,8-trimethylbicyclo[5.1.0]oct-2-en-4-one.
What is the SMILES notation for (1S,7R)-3-[(1R,3R,4Z)-3,6-dimethyl-1-triethylsilyloxyhepta-4,6-dienyl]-5,8,8-trimethylbicyclo[5.1.0]oct-2-en-4-one?
The canonical SMILES for (1S,7R)-3-[(1R,3R,4Z)-3,6-dimethyl-1-triethylsilyloxyhepta-4,6-dienyl]-5,8,8-trimethylbicyclo[5.1.0]oct-2-en-4-one is C=C(C)/C=C\[C@H](C)C[C@@H](O[Si](CC)(CC)CC)C1=C[C@H]2[C@@H](CC(C)C1=O)C2(C)C.
What is the InChIKey of (1S,7R)-3-[(1R,3R,4Z)-3,6-dimethyl-1-triethylsilyloxyhepta-4,6-dienyl]-5,8,8-trimethylbicyclo[5.1.0]oct-2-en-4-one?
The InChIKey is ZPGPZCRDUXZILW-VEVRMPJWSA-N. The full InChI is InChI=1S/C26H44O2Si/c1-10-29(11-2,12-3)28-24(15-19(6)14-13-18(4)5)21-17-23-22(26(23,8)9)16-20(7)25(21)27/h13-14,17,19-20,22-24H,4,10-12,15-16H2,1-3,5-9H3/b14-13-/t19-,20?,22+,23-,24+/m0/s1.
What are the key properties of (1S,7R)-3-[(1R,3R,4Z)-3,6-dimethyl-1-triethylsilyloxyhepta-4,6-dienyl]-5,8,8-trimethylbicyclo[5.1.0]oct-2-en-4-one?
(1S,7R)-3-[(1R,3R,4Z)-3,6-dimethyl-1-triethylsilyloxyhepta-4,6-dienyl]-5,8,8-trimethylbicyclo[5.1.0]oct-2-en-4-one has a molecular weight of 416.72 g/mol, XLogP of 7.34, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-3-[(1R,3R,4Z)-3,6-dimethyl-1-triethylsilyloxyhepta-4,6-dienyl]-5,8,8-trimethylbicyclo[5.1.0]oct-2-en-4-one is sourced from PubChem (CID 162418273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).