(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

C20H32O3Si — CID 25067614

IUPAC(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
SMILESC=C[C@@H]1C[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3COC(=O)[C@H]3C=C[C@@H]2C1
InChIInChI=1S/C20H32O3Si/c1-7-13-10-14-8-9-15-17(12-22-19(15)21)18(16(14)11-13)23-24(5,6)20(2,3)4/h7-9,13-18H,1,10-12H2,2-6H3/t13-,14+,15-,16-,17+,18-/m0/s1
InChIKeyDEBXNFBBGJJPAW-MULDDASSSA-N
MW348.56 g/mol
LogP4.56
Rot. Bonds3

About (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

(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 (PubChem CID 25067614) has the molecular formula C20H32O3Si and a molecular weight of 348.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25067614
Molecular FormulaC20H32O3Si
Molecular Weight348.56 g/mol
Exact Mass348.21
IUPAC Name(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
SMILESC=C[C@@H]1C[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3COC(=O)[C@H]3C=C[C@@H]2C1
InChIInChI=1S/C20H32O3Si/c1-7-13-10-14-8-9-15-17(12-22-19(15)21)18(16(14)11-13)23-24(5,6)20(2,3)4/h7-9,13-18H,1,10-12H2,2-6H3/t13-,14+,15-,16-,17+,18-/m0/s1
InChIKeyDEBXNFBBGJJPAW-MULDDASSSA-N
XLogP4.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.56
LogP ≤ 54.56
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,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 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
Eremanthin, methoxy deriv
CID 331094
(3aS,6aR,8R,9S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-methylidene-3a,4,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 45277688
3-(Methoxymethyl)-6-methyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 3682909
3-[2-Bicyclo[2.2.1]hept-5-enyl(trimethylsilyloxy)methyl]oxolan-2-one
CID 21045093
[(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-octyl-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] 4,5,6,7,8-pentaethyl-9-methylundecanoate
CID 140849696
5-(2-Methylidenecyclopentyl)-4-(1-trimethylsilyloxybut-3-enyl)oxolan-2-one
CID 142668020
(6Z,8aR,9S,10R,11aS)-9-[3-[tert-butyl(dimethyl)silyl]oxydecyl]-10-methyl-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one
CID 149406360
(1R,2S,5S,6R,7S)-5-[(Z)-5-trimethylsilylpent-3-enyl]-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11289292
[tert-butyl(dimethyl)silyl] (E,2S,3S)-2-methyl-3-[(1S)-1-propanoyloxyhexyl]dec-4-enoate
CID 11316995
(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
(4S,5R)-5-[(1S)-2-methylidenecyclopentyl]-4-[(1S)-3-methyl-1-triethylsilyloxybut-3-enyl]oxolan-2-one
CID 11667718

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@@H]1C[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3COC(=O)[C@H]3C=C[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is DEBXNFBBGJJPAW-MULDDASSSA-N. The full InChI is InChI=1S/C20H32O3Si/c1-7-13-10-14-8-9-15-17(12-22-19(15)21)18(16(14)11-13)23-24(5,6)20(2,3)4/h7-9,13-18H,1,10-12H2,2-6H3/t13-,14+,15-,16-,17+,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 348.56 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25067614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).