(3aE,6E,9aS)-5-butyl-3-methyl-6-trimethylsilyl-2-trimethylsilyloxy-1,5,9,9a-tetrahydrocyclopenta[8]annulen-8-one

C22H38O2Si2 — CID 134831305

IUPAC(3aE,6E,9aS)-5-butyl-3-methyl-6-trimethylsilyl-2-trimethylsilyloxy-1,5,9,9a-tetrahydrocyclopenta[8]annulen-8-one
SMILESCCCCC1/C=C2/C(C)=C(O[Si](C)(C)C)C[C@H]2CC(=O)/C=C\1[Si](C)(C)C
InChIInChI=1S/C22H38O2Si2/c1-9-10-11-17-13-20-16(2)21(24-26(6,7)8)14-18(20)12-19(23)15-22(17)25(3,4)5/h13,15,17-18H,9-12,14H2,1-8H3/b20-13-,22-15+/t17?,18-/m1/s1
InChIKeyNQSNZLAUOMXTMT-HCIMUSEWSA-N
MW390.72 g/mol
LogP6.64
Rot. Bonds6

About (3aE,6E,9aS)-5-butyl-3-methyl-6-trimethylsilyl-2-trimethylsilyloxy-1,5,9,9a-tetrahydrocyclopenta[8]annulen-8-one

(3aE,6E,9aS)-5-butyl-3-methyl-6-trimethylsilyl-2-trimethylsilyloxy-1,5,9,9a-tetrahydrocyclopenta[8]annulen-8-one (PubChem CID 134831305) has the molecular formula C22H38O2Si2 and a molecular weight of 390.72 g/mol. Its IUPAC name is (3aE,6E,9aS)-5-butyl-3-methyl-6-trimethylsilyl-2-trimethylsilyloxy-1,5,9,9a-tetrahydrocyclopenta[8]annulen-8-one.

Molecular Properties

Compound Name(3aE,6E,9aS)-5-butyl-3-methyl-6-trimethylsilyl-2-trimethylsilyloxy-1,5,9,9a-tetrahydrocyclopenta[8]annulen-8-one
PubChem CID134831305
Molecular FormulaC22H38O2Si2
Molecular Weight390.72 g/mol
Exact Mass390.24
IUPAC Name(3aE,6E,9aS)-5-butyl-3-methyl-6-trimethylsilyl-2-trimethylsilyloxy-1,5,9,9a-tetrahydrocyclopenta[8]annulen-8-one
SMILESCCCCC1/C=C2/C(C)=C(O[Si](C)(C)C)C[C@H]2CC(=O)/C=C\1[Si](C)(C)C
InChIInChI=1S/C22H38O2Si2/c1-9-10-11-17-13-20-16(2)21(24-26(6,7)8)14-18(20)12-19(23)15-22(17)25(3,4)5/h13,15,17-18H,9-12,14H2,1-8H3/b20-13-,22-15+/t17?,18-/m1/s1
InChIKeyNQSNZLAUOMXTMT-HCIMUSEWSA-N
XLogP6.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.72
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aE,6E,9aS)-5-butyl-3-methyl-6-trimethylsilyl-2-trimethylsilyloxy-1,5,9,9a-tetrahydrocyclopenta[8]annulen-8-one?
The IUPAC name of (3aE,6E,9aS)-5-butyl-3-methyl-6-trimethylsilyl-2-trimethylsilyloxy-1,5,9,9a-tetrahydrocyclopenta[8]annulen-8-one (CID 134831305) is (3aE,6E,9aS)-5-butyl-3-methyl-6-trimethylsilyl-2-trimethylsilyloxy-1,5,9,9a-tetrahydrocyclopenta[8]annulen-8-one.
What is the SMILES notation for (3aE,6E,9aS)-5-butyl-3-methyl-6-trimethylsilyl-2-trimethylsilyloxy-1,5,9,9a-tetrahydrocyclopenta[8]annulen-8-one?
The canonical SMILES for (3aE,6E,9aS)-5-butyl-3-methyl-6-trimethylsilyl-2-trimethylsilyloxy-1,5,9,9a-tetrahydrocyclopenta[8]annulen-8-one is CCCCC1/C=C2/C(C)=C(O[Si](C)(C)C)C[C@H]2CC(=O)/C=C\1[Si](C)(C)C.
What is the InChIKey of (3aE,6E,9aS)-5-butyl-3-methyl-6-trimethylsilyl-2-trimethylsilyloxy-1,5,9,9a-tetrahydrocyclopenta[8]annulen-8-one?
The InChIKey is NQSNZLAUOMXTMT-HCIMUSEWSA-N. The full InChI is InChI=1S/C22H38O2Si2/c1-9-10-11-17-13-20-16(2)21(24-26(6,7)8)14-18(20)12-19(23)15-22(17)25(3,4)5/h13,15,17-18H,9-12,14H2,1-8H3/b20-13-,22-15+/t17?,18-/m1/s1.
What are the key properties of (3aE,6E,9aS)-5-butyl-3-methyl-6-trimethylsilyl-2-trimethylsilyloxy-1,5,9,9a-tetrahydrocyclopenta[8]annulen-8-one?
(3aE,6E,9aS)-5-butyl-3-methyl-6-trimethylsilyl-2-trimethylsilyloxy-1,5,9,9a-tetrahydrocyclopenta[8]annulen-8-one has a molecular weight of 390.72 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aE,6E,9aS)-5-butyl-3-methyl-6-trimethylsilyl-2-trimethylsilyloxy-1,5,9,9a-tetrahydrocyclopenta[8]annulen-8-one is sourced from PubChem (CID 134831305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).