(3aR,5S,5aS,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-5,8-dimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one

C21H36O4Si — CID 24786552

IUPAC(3aR,5S,5aS,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-5,8-dimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
SMILESCC1=C2C[C@@H]3C(CO)C(=O)O[C@@H]3C[C@H](C)[C@@H]2CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O4Si/c1-12-8-19-16(17(11-22)20(23)24-19)9-15-13(2)18(10-14(12)15)25-26(6,7)21(3,4)5/h12,14,16-19,22H,8-11H2,1-7H3/t12-,14-,16+,17?,18?,19+/m0/s1
InChIKeyMPVYFDSVRGUOMA-UBGKJXPVSA-N
MW380.60 g/mol
LogP4.29
Rot. Bonds3

About (3aR,5S,5aS,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-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-1-(hydroxymethyl)-5,8-dimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one (PubChem CID 24786552) has the molecular formula C21H36O4Si and a molecular weight of 380.60 g/mol. Its IUPAC name is (3aR,5S,5aS,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-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-1-(hydroxymethyl)-5,8-dimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
PubChem CID24786552
Molecular FormulaC21H36O4Si
Molecular Weight380.60 g/mol
Exact Mass380.24
IUPAC Name(3aR,5S,5aS,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-5,8-dimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
SMILESCC1=C2C[C@@H]3C(CO)C(=O)O[C@@H]3C[C@H](C)[C@@H]2CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O4Si/c1-12-8-19-16(17(11-22)20(23)24-19)9-15-13(2)18(10-14(12)15)25-26(6,7)21(3,4)5/h12,14,16-19,22H,8-11H2,1-7H3/t12-,14-,16+,17?,18?,19+/m0/s1
InChIKeyMPVYFDSVRGUOMA-UBGKJXPVSA-N
XLogP4.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,5S,5aS,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-5,8-dimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,5aS,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-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-1-(hydroxymethyl)-5,8-dimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one (CID 24786552) is (3aR,5S,5aS,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-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-1-(hydroxymethyl)-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-1-(hydroxymethyl)-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]3C(CO)C(=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-1-(hydroxymethyl)-5,8-dimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one?
The InChIKey is MPVYFDSVRGUOMA-UBGKJXPVSA-N. The full InChI is InChI=1S/C21H36O4Si/c1-12-8-19-16(17(11-22)20(23)24-19)9-15-13(2)18(10-14(12)15)25-26(6,7)21(3,4)5/h12,14,16-19,22H,8-11H2,1-7H3/t12-,14-,16+,17?,18?,19+/m0/s1.
What are the key properties of (3aR,5S,5aS,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-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-1-(hydroxymethyl)-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 380.60 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,5aS,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-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 24786552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).