(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

C20H34O3Si — CID 24786592

IUPAC(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
SMILESCC1=C2C[C@@H]3CC(=O)O[C@@H]3C[C@H](C)[C@@H]2CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O3Si/c1-12-8-18-14(10-19(21)22-18)9-16-13(2)17(11-15(12)16)23-24(6,7)20(3,4)5/h12,14-15,17-18H,8-11H2,1-7H3/t12-,14+,15-,17?,18+/m0/s1
InChIKeyCFITWDYSQYNWMY-MDLYAHKQSA-N
MW350.58 g/mol
LogP5.07
Rot. Bonds2

About (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

(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 (PubChem CID 24786592) has the molecular formula C20H34O3Si and a molecular weight of 350.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24786592
Molecular FormulaC20H34O3Si
Molecular Weight350.58 g/mol
Exact Mass350.23
IUPAC Name(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
SMILESCC1=C2C[C@@H]3CC(=O)O[C@@H]3C[C@H](C)[C@@H]2CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O3Si/c1-12-8-18-14(10-19(21)22-18)9-16-13(2)17(11-15(12)16)23-24(6,7)20(3,4)5/h12,14-15,17-18H,8-11H2,1-7H3/t12-,14+,15-,17?,18+/m0/s1
InChIKeyCFITWDYSQYNWMY-MDLYAHKQSA-N
XLogP5.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.58
LogP ≤ 55.07
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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C2C[C@@H]3CC(=O)O[C@@H]3C[C@H](C)[C@@H]2CC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is CFITWDYSQYNWMY-MDLYAHKQSA-N. The full InChI is InChI=1S/C20H34O3Si/c1-12-8-18-14(10-19(21)22-18)9-16-13(2)17(11-15(12)16)23-24(6,7)20(3,4)5/h12,14-15,17-18H,8-11H2,1-7H3/t12-,14+,15-,17?,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 350.58 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 24786592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).