(1S,2S,3R,4S,5R,6R)-1-benzyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one

C24H36O2Si2 — CID 102112118

IUPAC(1S,2S,3R,4S,5R,6R)-1-benzyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
SMILESC[Si](C)(C)C[C@@H]1[C@H](C[Si](C)(C)C)[C@@H]2C(=O)[C@H]1[C@H]1C=C[C@]2(Cc2ccccc2)O1
InChIInChI=1S/C24H36O2Si2/c1-27(2,3)15-18-19(16-28(4,5)6)22-23(25)21(18)20-12-13-24(22,26-20)14-17-10-8-7-9-11-17/h7-13,18-22H,14-16H2,1-6H3/t18-,19+,20-,21-,22-,24-/m1/s1
InChIKeyYIGMAUGPOZRKKB-RQOGSKLQSA-N
MW412.72 g/mol
LogP5.66
Rot. Bonds6

About (1S,2S,3R,4S,5R,6R)-1-benzyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one

(1S,2S,3R,4S,5R,6R)-1-benzyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one (PubChem CID 102112118) has the molecular formula C24H36O2Si2 and a molecular weight of 412.72 g/mol. Its IUPAC name is (1S,2S,3R,4S,5R,6R)-1-benzyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one.

Molecular Properties

Compound Name(1S,2S,3R,4S,5R,6R)-1-benzyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
PubChem CID102112118
Molecular FormulaC24H36O2Si2
Molecular Weight412.72 g/mol
Exact Mass412.23
IUPAC Name(1S,2S,3R,4S,5R,6R)-1-benzyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
SMILESC[Si](C)(C)C[C@@H]1[C@H](C[Si](C)(C)C)[C@@H]2C(=O)[C@H]1[C@H]1C=C[C@]2(Cc2ccccc2)O1
InChIInChI=1S/C24H36O2Si2/c1-27(2,3)15-18-19(16-28(4,5)6)22-23(25)21(18)20-12-13-24(22,26-20)14-17-10-8-7-9-11-17/h7-13,18-22H,14-16H2,1-6H3/t18-,19+,20-,21-,22-,24-/m1/s1
InChIKeyYIGMAUGPOZRKKB-RQOGSKLQSA-N
XLogP5.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.72
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R,4S,5R,6R)-1-ethyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 102112116
(1R,2R,3S,4R,5S,6S)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 102112119
(3aR,4S,7S,7aS)-2-benzyl-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98197852
trimethyl-[[5-methyl-5-(2-phenylethyl)-2H-furan-2-yl]methyl]silane
CID 134997416
benzyl N-[[(1S,2S,6R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl]carbamate
CID 146682031
(1S,5S)-2,4-dibromo-1-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134882934
(3aS,4S,7S,7aR)-7-(anilinomethyl)-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 50897727
2-(2,6-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 5107118
2-(2-chlorophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 5027397
(3aS,4S,7R,7aR)-7-(hydroxymethyl)-2-(4-phenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 99720807
1-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-3-(2-phenylethyl)thiourea
CID 124772423
N-[[(3aS,4S,7R,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]acetamide
CID 124677598

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S,5R,6R)-1-benzyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
The IUPAC name of (1S,2S,3R,4S,5R,6R)-1-benzyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one (CID 102112118) is (1S,2S,3R,4S,5R,6R)-1-benzyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one.
What is the SMILES notation for (1S,2S,3R,4S,5R,6R)-1-benzyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
The canonical SMILES for (1S,2S,3R,4S,5R,6R)-1-benzyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one is C[Si](C)(C)C[C@@H]1[C@H](C[Si](C)(C)C)[C@@H]2C(=O)[C@H]1[C@H]1C=C[C@]2(Cc2ccccc2)O1.
What is the InChIKey of (1S,2S,3R,4S,5R,6R)-1-benzyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
The InChIKey is YIGMAUGPOZRKKB-RQOGSKLQSA-N. The full InChI is InChI=1S/C24H36O2Si2/c1-27(2,3)15-18-19(16-28(4,5)6)22-23(25)21(18)20-12-13-24(22,26-20)14-17-10-8-7-9-11-17/h7-13,18-22H,14-16H2,1-6H3/t18-,19+,20-,21-,22-,24-/m1/s1.
What are the key properties of (1S,2S,3R,4S,5R,6R)-1-benzyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
(1S,2S,3R,4S,5R,6R)-1-benzyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one has a molecular weight of 412.72 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S,5R,6R)-1-benzyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one is sourced from PubChem (CID 102112118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).