(3aS,7R,8S,8aS)-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-one

C23H44O2Si2 — CID 44521475

IUPAC(3aS,7R,8S,8aS)-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-one
SMILESCC[Si](CC)(CC)O[C@@H]1[C@H]2C(=O)CC[C@@H]2C(C[Si](C)(C)C)=CC[C@@H]1C(C)C
InChIInChI=1S/C23H44O2Si2/c1-9-27(10-2,11-3)25-23-19(17(4)5)13-12-18(16-26(6,7)8)20-14-15-21(24)22(20)23/h12,17,19-20,22-23H,9-11,13-16H2,1-8H3/t19-,20-,22-,23+/m1/s1
InChIKeyDGGBFCVANDEYCN-PRTQVNTJSA-N
MW408.78 g/mol
LogP6.91
Rot. Bonds8

About (3aS,7R,8S,8aS)-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-one

(3aS,7R,8S,8aS)-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-one (PubChem CID 44521475) has the molecular formula C23H44O2Si2 and a molecular weight of 408.78 g/mol. Its IUPAC name is (3aS,7R,8S,8aS)-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-one.

Molecular Properties

Compound Name(3aS,7R,8S,8aS)-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-one
PubChem CID44521475
Molecular FormulaC23H44O2Si2
Molecular Weight408.78 g/mol
Exact Mass408.29
IUPAC Name(3aS,7R,8S,8aS)-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-one
SMILESCC[Si](CC)(CC)O[C@@H]1[C@H]2C(=O)CC[C@@H]2C(C[Si](C)(C)C)=CC[C@@H]1C(C)C
InChIInChI=1S/C23H44O2Si2/c1-9-27(10-2,11-3)25-23-19(17(4)5)13-12-18(16-26(6,7)8)20-14-15-21(24)22(20)23/h12,17,19-20,22-23H,9-11,13-16H2,1-8H3/t19-,20-,22-,23+/m1/s1
InChIKeyDGGBFCVANDEYCN-PRTQVNTJSA-N
XLogP6.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.78
LogP ≤ 56.91
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

(3aR,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-trimethylsilyl-2,3,3a,5,8,8a-hexahydro-1H-azulen-4-one
CID 11024606
(12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one
CID 11372788
(5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-6-pentylcyclohept-3-en-1-one
CID 16107327
(5R,6R,9R,10R)-6-methyl-9-propan-2-yl-10-triethylsilyloxyspiro[4.5]dec-7-en-4-one
CID 25022823
2-[(E,2S,3R)-2-propan-2-yl-3-triethylsilyloxyhex-4-enoyl]cyclopentan-1-one
CID 44516375
(5S,6S,9S,10S)-6-methyl-9-propan-2-yl-10-triethylsilyloxyspiro[4.5]dec-7-en-4-one
CID 44516379
(1R,7R,10R,11R)-10-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.2.04,11]dodec-4-en-6-one
CID 53348302
methyl 7-[(2S,3S)-2-(3-methylbut-2-enyl)-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate
CID 134922459
2-[(E,2R,3S)-2-propan-2-yl-3-triethylsilyloxyhex-4-enoyl]cyclopentan-1-one
CID 135019356
5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
CID 18990277
(3aS,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
CID 22852583
cis-(2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxynon-1-enyl]-2-prop-2-enylcyclopentan-1-one
CID 53728503

Frequently Asked Questions

What is the IUPAC name of (3aS,7R,8S,8aS)-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-one?
The IUPAC name of (3aS,7R,8S,8aS)-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-one (CID 44521475) is (3aS,7R,8S,8aS)-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-one.
What is the SMILES notation for (3aS,7R,8S,8aS)-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-one?
The canonical SMILES for (3aS,7R,8S,8aS)-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-one is CC[Si](CC)(CC)O[C@@H]1[C@H]2C(=O)CC[C@@H]2C(C[Si](C)(C)C)=CC[C@@H]1C(C)C.
What is the InChIKey of (3aS,7R,8S,8aS)-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-one?
The InChIKey is DGGBFCVANDEYCN-PRTQVNTJSA-N. The full InChI is InChI=1S/C23H44O2Si2/c1-9-27(10-2,11-3)25-23-19(17(4)5)13-12-18(16-26(6,7)8)20-14-15-21(24)22(20)23/h12,17,19-20,22-23H,9-11,13-16H2,1-8H3/t19-,20-,22-,23+/m1/s1.
What are the key properties of (3aS,7R,8S,8aS)-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-one?
(3aS,7R,8S,8aS)-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-one has a molecular weight of 408.78 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,8S,8aS)-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-one is sourced from PubChem (CID 44521475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).