(3Z,3aS,9R,9aS,9bS)-3-[(4-ethylphenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one

C29H42O3Si — CID 72545741

IUPAC(3Z,3aS,9R,9aS,9bS)-3-[(4-ethylphenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
SMILESCCc1ccc(/C=C2\C(=O)O[C@H]3[C@H]2CCC(C)=C2CC[C@@](C)(O[Si](CC)(CC)CC)[C@@H]23)cc1
InChIInChI=1S/C29H42O3Si/c1-7-21-12-14-22(15-13-21)19-25-24-16-11-20(5)23-17-18-29(6,26(23)27(24)31-28(25)30)32-33(8-2,9-3)10-4/h12-15,19,24,26-27H,7-11,16-18H2,1-6H3/b25-19-/t24-,26-,27-,29+/m0/s1
InChIKeyKQAROLOHHCECQV-YTJOXSTPSA-N
MW466.74 g/mol
LogP7.47
Rot. Bonds7

About (3Z,3aS,9R,9aS,9bS)-3-[(4-ethylphenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one

(3Z,3aS,9R,9aS,9bS)-3-[(4-ethylphenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one (PubChem CID 72545741) has the molecular formula C29H42O3Si and a molecular weight of 466.74 g/mol. Its IUPAC name is (3Z,3aS,9R,9aS,9bS)-3-[(4-ethylphenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3Z,3aS,9R,9aS,9bS)-3-[(4-ethylphenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
PubChem CID72545741
Molecular FormulaC29H42O3Si
Molecular Weight466.74 g/mol
Exact Mass466.29
IUPAC Name(3Z,3aS,9R,9aS,9bS)-3-[(4-ethylphenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
SMILESCCc1ccc(/C=C2\C(=O)O[C@H]3[C@H]2CCC(C)=C2CC[C@@](C)(O[Si](CC)(CC)CC)[C@@H]23)cc1
InChIInChI=1S/C29H42O3Si/c1-7-21-12-14-22(15-13-21)19-25-24-16-11-20(5)23-17-18-29(6,26(23)27(24)31-28(25)30)32-33(8-2,9-3)10-4/h12-15,19,24,26-27H,7-11,16-18H2,1-6H3/b25-19-/t24-,26-,27-,29+/m0/s1
InChIKeyKQAROLOHHCECQV-YTJOXSTPSA-N
XLogP7.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.74
LogP ≤ 57.47
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,3aS,9R,9aS,9bS)-3-[(4-ethylphenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
The IUPAC name of (3Z,3aS,9R,9aS,9bS)-3-[(4-ethylphenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one (CID 72545741) is (3Z,3aS,9R,9aS,9bS)-3-[(4-ethylphenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3Z,3aS,9R,9aS,9bS)-3-[(4-ethylphenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
The canonical SMILES for (3Z,3aS,9R,9aS,9bS)-3-[(4-ethylphenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one is CCc1ccc(/C=C2\C(=O)O[C@H]3[C@H]2CCC(C)=C2CC[C@@](C)(O[Si](CC)(CC)CC)[C@@H]23)cc1.
What is the InChIKey of (3Z,3aS,9R,9aS,9bS)-3-[(4-ethylphenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
The InChIKey is KQAROLOHHCECQV-YTJOXSTPSA-N. The full InChI is InChI=1S/C29H42O3Si/c1-7-21-12-14-22(15-13-21)19-25-24-16-11-20(5)23-17-18-29(6,26(23)27(24)31-28(25)30)32-33(8-2,9-3)10-4/h12-15,19,24,26-27H,7-11,16-18H2,1-6H3/b25-19-/t24-,26-,27-,29+/m0/s1.
What are the key properties of (3Z,3aS,9R,9aS,9bS)-3-[(4-ethylphenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
(3Z,3aS,9R,9aS,9bS)-3-[(4-ethylphenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one has a molecular weight of 466.74 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,3aS,9R,9aS,9bS)-3-[(4-ethylphenyl)methylidene]-6,9-dimethyl-9-triethylsilyloxy-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 72545741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).