(3Z,3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]-3a,4-dihydro-1-benzofuran-5-one

C24H41BO5Si — CID 154712672

IUPAC(3Z,3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]-3a,4-dihydro-1-benzofuran-5-one
SMILESC/C(B1OC(C)(C)C(C)(C)O1)=C1\CO[C@@]2(CCO[Si](C)(C)C(C)(C)C)C=CC(=O)C[C@@H]12
InChIInChI=1S/C24H41BO5Si/c1-17(25-29-22(5,6)23(7,8)30-25)19-16-27-24(12-11-18(26)15-20(19)24)13-14-28-31(9,10)21(2,3)4/h11-12,20H,13-16H2,1-10H3/b19-17-/t20-,24+/m0/s1
InChIKeyBRTBQRLOQDXUJX-UUKUBPDASA-N
MW448.49 g/mol
LogP5.26
Rot. Bonds5

About (3Z,3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]-3a,4-dihydro-1-benzofuran-5-one

(3Z,3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]-3a,4-dihydro-1-benzofuran-5-one (PubChem CID 154712672) has the molecular formula C24H41BO5Si and a molecular weight of 448.49 g/mol. Its IUPAC name is (3Z,3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]-3a,4-dihydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(3Z,3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]-3a,4-dihydro-1-benzofuran-5-one
PubChem CID154712672
Molecular FormulaC24H41BO5Si
Molecular Weight448.49 g/mol
Exact Mass448.28
IUPAC Name(3Z,3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]-3a,4-dihydro-1-benzofuran-5-one
SMILESC/C(B1OC(C)(C)C(C)(C)O1)=C1\CO[C@@]2(CCO[Si](C)(C)C(C)(C)C)C=CC(=O)C[C@@H]12
InChIInChI=1S/C24H41BO5Si/c1-17(25-29-22(5,6)23(7,8)30-25)19-16-27-24(12-11-18(26)15-20(19)24)13-14-28-31(9,10)21(2,3)4/h11-12,20H,13-16H2,1-10H3/b19-17-/t20-,24+/m0/s1
InChIKeyBRTBQRLOQDXUJX-UUKUBPDASA-N
XLogP5.26
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]-3a,4-dihydro-1-benzofuran-5-one?
The IUPAC name of (3Z,3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]-3a,4-dihydro-1-benzofuran-5-one (CID 154712672) is (3Z,3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]-3a,4-dihydro-1-benzofuran-5-one.
What is the SMILES notation for (3Z,3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]-3a,4-dihydro-1-benzofuran-5-one?
The canonical SMILES for (3Z,3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]-3a,4-dihydro-1-benzofuran-5-one is C/C(B1OC(C)(C)C(C)(C)O1)=C1\CO[C@@]2(CCO[Si](C)(C)C(C)(C)C)C=CC(=O)C[C@@H]12.
What is the InChIKey of (3Z,3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]-3a,4-dihydro-1-benzofuran-5-one?
The InChIKey is BRTBQRLOQDXUJX-UUKUBPDASA-N. The full InChI is InChI=1S/C24H41BO5Si/c1-17(25-29-22(5,6)23(7,8)30-25)19-16-27-24(12-11-18(26)15-20(19)24)13-14-28-31(9,10)21(2,3)4/h11-12,20H,13-16H2,1-10H3/b19-17-/t20-,24+/m0/s1.
What are the key properties of (3Z,3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]-3a,4-dihydro-1-benzofuran-5-one?
(3Z,3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]-3a,4-dihydro-1-benzofuran-5-one has a molecular weight of 448.49 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,3aS,7aS)-7a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]-3a,4-dihydro-1-benzofuran-5-one is sourced from PubChem (CID 154712672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).