ethyl (3aS,4S,7aR)-3-oxo-6-tri(propan-2-yl)silyloxy-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate

C20H34O5Si — CID 139123017

IUPACethyl (3aS,4S,7aR)-3-oxo-6-tri(propan-2-yl)silyloxy-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESCCOC(=O)[C@H]1CC(O[Si](C(C)C)(C(C)C)C(C)C)=C[C@H]2COC(=O)[C@H]12
InChIInChI=1S/C20H34O5Si/c1-8-23-19(21)17-10-16(9-15-11-24-20(22)18(15)17)25-26(12(2)3,13(4)5)14(6)7/h9,12-15,17-18H,8,10-11H2,1-7H3/t15-,17-,18-/m0/s1
InChIKeyRUNTXSSXEUTDRJ-SZMVWBNQSA-N
MW382.57 g/mol
LogP4.43
Rot. Bonds7

About ethyl (3aS,4S,7aR)-3-oxo-6-tri(propan-2-yl)silyloxy-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate

ethyl (3aS,4S,7aR)-3-oxo-6-tri(propan-2-yl)silyloxy-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (PubChem CID 139123017) has the molecular formula C20H34O5Si and a molecular weight of 382.57 g/mol. Its IUPAC name is ethyl (3aS,4S,7aR)-3-oxo-6-tri(propan-2-yl)silyloxy-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,7aR)-3-oxo-6-tri(propan-2-yl)silyloxy-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
PubChem CID139123017
Molecular FormulaC20H34O5Si
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Nameethyl (3aS,4S,7aR)-3-oxo-6-tri(propan-2-yl)silyloxy-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESCCOC(=O)[C@H]1CC(O[Si](C(C)C)(C(C)C)C(C)C)=C[C@H]2COC(=O)[C@H]12
InChIInChI=1S/C20H34O5Si/c1-8-23-19(21)17-10-16(9-15-11-24-20(22)18(15)17)25-26(12(2)3,13(4)5)14(6)7/h9,12-15,17-18H,8,10-11H2,1-7H3/t15-,17-,18-/m0/s1
InChIKeyRUNTXSSXEUTDRJ-SZMVWBNQSA-N
XLogP4.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.43
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 ethyl (3aS,4S,7aR)-3-oxo-6-tri(propan-2-yl)silyloxy-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The IUPAC name of ethyl (3aS,4S,7aR)-3-oxo-6-tri(propan-2-yl)silyloxy-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (CID 139123017) is ethyl (3aS,4S,7aR)-3-oxo-6-tri(propan-2-yl)silyloxy-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,7aR)-3-oxo-6-tri(propan-2-yl)silyloxy-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The canonical SMILES for ethyl (3aS,4S,7aR)-3-oxo-6-tri(propan-2-yl)silyloxy-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is CCOC(=O)[C@H]1CC(O[Si](C(C)C)(C(C)C)C(C)C)=C[C@H]2COC(=O)[C@H]12.
What is the InChIKey of ethyl (3aS,4S,7aR)-3-oxo-6-tri(propan-2-yl)silyloxy-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The InChIKey is RUNTXSSXEUTDRJ-SZMVWBNQSA-N. The full InChI is InChI=1S/C20H34O5Si/c1-8-23-19(21)17-10-16(9-15-11-24-20(22)18(15)17)25-26(12(2)3,13(4)5)14(6)7/h9,12-15,17-18H,8,10-11H2,1-7H3/t15-,17-,18-/m0/s1.
What are the key properties of ethyl (3aS,4S,7aR)-3-oxo-6-tri(propan-2-yl)silyloxy-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
ethyl (3aS,4S,7aR)-3-oxo-6-tri(propan-2-yl)silyloxy-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate has a molecular weight of 382.57 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4S,7aR)-3-oxo-6-tri(propan-2-yl)silyloxy-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is sourced from PubChem (CID 139123017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).