(3aS,4S,9aS,9bR)-6-methyl-4-triethylsilyloxy-3a,4,5,7,8,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one

C19H32O3Si — CID 11500964

IUPAC(3aS,4S,9aS,9bR)-6-methyl-4-triethylsilyloxy-3a,4,5,7,8,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
SMILESCC[Si](CC)(CC)O[C@H]1CC(C)=C2CCC[C@@H]2[C@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C19H32O3Si/c1-5-23(6-2,7-3)22-17-11-13(4)14-9-8-10-15(14)19-16(17)12-18(20)21-19/h15-17,19H,5-12H2,1-4H3/t15-,16+,17-,19+/m0/s1
InChIKeyZYQVSZRLVKVHNR-MJQMVNBJSA-N
MW336.55 g/mol
LogP4.83
Rot. Bonds5

About (3aS,4S,9aS,9bR)-6-methyl-4-triethylsilyloxy-3a,4,5,7,8,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one

(3aS,4S,9aS,9bR)-6-methyl-4-triethylsilyloxy-3a,4,5,7,8,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one (PubChem CID 11500964) has the molecular formula C19H32O3Si and a molecular weight of 336.55 g/mol. Its IUPAC name is (3aS,4S,9aS,9bR)-6-methyl-4-triethylsilyloxy-3a,4,5,7,8,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3aS,4S,9aS,9bR)-6-methyl-4-triethylsilyloxy-3a,4,5,7,8,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
PubChem CID11500964
Molecular FormulaC19H32O3Si
Molecular Weight336.55 g/mol
Exact Mass336.21
IUPAC Name(3aS,4S,9aS,9bR)-6-methyl-4-triethylsilyloxy-3a,4,5,7,8,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
SMILESCC[Si](CC)(CC)O[C@H]1CC(C)=C2CCC[C@@H]2[C@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C19H32O3Si/c1-5-23(6-2,7-3)22-17-11-13(4)14-9-8-10-15(14)19-16(17)12-18(20)21-19/h15-17,19H,5-12H2,1-4H3/t15-,16+,17-,19+/m0/s1
InChIKeyZYQVSZRLVKVHNR-MJQMVNBJSA-N
XLogP4.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.55
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,4S,9aS,9bR)-6-methyl-4-triethylsilyloxy-3a,4,5,7,8,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one with MolForge

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Related Compounds

(3aS,9R,9aS,9bS)-6,9-dimethyl-3-methylidene-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
CID 72545478
methyl (1R,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.2.04,11]dodec-4(11)-ene-6-carboxylate
CID 53348240
(1S,6S,9R,13R,14Z,17R,19S)-14-[diethoxy(methyl)silyl]-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one
CID 72700970
(1S,6S,9R,13R,14Z,17R,19S)-15-[diethoxy(methyl)silyl]-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one
CID 72700971
5-(2-Methylidenecyclopentyl)-4-(3-methyl-1-trimethylsilyloxybut-3-enyl)oxolan-2-one
CID 72961771
5-(2-Methylidenecyclopentyl)-4-(1-trimethylsilyloxybut-3-enyl)oxolan-2-one
CID 142668020
(4R,5S)-5-[(1R)-2-methylidenecyclopentyl]-4-[(1R)-3-methyl-1-trimethylsilyloxybut-3-enyl]oxolan-2-one
CID 11438672
(4S,5R)-5-[(1S)-2-methylidenecyclopentyl]-4-[(1S)-3-methyl-1-triethylsilyloxybut-3-enyl]oxolan-2-one
CID 11667718
(3aR,5S,5aS,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 24786592
(3aS,5aS,7S,8aS,9S,9aS)-9-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-3a,5a,6,7,8,8a,9,9a-octahydro-1H-azuleno[5,6-c]furan-3-one
CID 25067614
(3aR,4R,8S,8aS,9aR)-3a,8a-dimethyl-8-propan-2-yl-4-tri(propan-2-yl)silyloxy-4,5,7,8,9,9a-hexahydro-3H-azuleno[5,6-b]furan-2-one
CID 44238207
(1R,3aR,5S,5aR,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,5,8-trimethyl-3a,4,5,5a,6,9a-hexahydro-1H-azuleno[6,5-b]furan-2-one
CID 60145158

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9aS,9bR)-6-methyl-4-triethylsilyloxy-3a,4,5,7,8,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
The IUPAC name of (3aS,4S,9aS,9bR)-6-methyl-4-triethylsilyloxy-3a,4,5,7,8,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one (CID 11500964) is (3aS,4S,9aS,9bR)-6-methyl-4-triethylsilyloxy-3a,4,5,7,8,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3aS,4S,9aS,9bR)-6-methyl-4-triethylsilyloxy-3a,4,5,7,8,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
The canonical SMILES for (3aS,4S,9aS,9bR)-6-methyl-4-triethylsilyloxy-3a,4,5,7,8,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one is CC[Si](CC)(CC)O[C@H]1CC(C)=C2CCC[C@@H]2[C@H]2OC(=O)C[C@@H]21.
What is the InChIKey of (3aS,4S,9aS,9bR)-6-methyl-4-triethylsilyloxy-3a,4,5,7,8,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
The InChIKey is ZYQVSZRLVKVHNR-MJQMVNBJSA-N. The full InChI is InChI=1S/C19H32O3Si/c1-5-23(6-2,7-3)22-17-11-13(4)14-9-8-10-15(14)19-16(17)12-18(20)21-19/h15-17,19H,5-12H2,1-4H3/t15-,16+,17-,19+/m0/s1.
What are the key properties of (3aS,4S,9aS,9bR)-6-methyl-4-triethylsilyloxy-3a,4,5,7,8,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
(3aS,4S,9aS,9bR)-6-methyl-4-triethylsilyloxy-3a,4,5,7,8,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one has a molecular weight of 336.55 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9aS,9bR)-6-methyl-4-triethylsilyloxy-3a,4,5,7,8,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 11500964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).