(3aS,6R,8aS,8bR)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione

C18H28O5Si — CID 101187025

IUPAC(3aS,6R,8aS,8bR)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC[C@@H]2C1=CC[C@@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C18H28O5Si/c1-10(23-24(5,6)18(2,3)4)15-11-7-8-12-14(13(11)9-21-15)17(20)22-16(12)19/h7,10,12-15H,8-9H2,1-6H3/t10-,12-,13+,14-,15-/m0/s1
InChIKeyUMEZPKDAZITBCB-DJIJKHNZSA-N
MW352.50 g/mol
LogP3.06
Rot. Bonds3

About (3aS,6R,8aS,8bR)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione

(3aS,6R,8aS,8bR)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione (PubChem CID 101187025) has the molecular formula C18H28O5Si and a molecular weight of 352.50 g/mol. Its IUPAC name is (3aS,6R,8aS,8bR)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aS,6R,8aS,8bR)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione
PubChem CID101187025
Molecular FormulaC18H28O5Si
Molecular Weight352.50 g/mol
Exact Mass352.17
IUPAC Name(3aS,6R,8aS,8bR)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC[C@@H]2C1=CC[C@@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C18H28O5Si/c1-10(23-24(5,6)18(2,3)4)15-11-7-8-12-14(13(11)9-21-15)17(20)22-16(12)19/h7,10,12-15H,8-9H2,1-6H3/t10-,12-,13+,14-,15-/m0/s1
InChIKeyUMEZPKDAZITBCB-DJIJKHNZSA-N
XLogP3.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 (3aS,6R,8aS,8bR)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione?
The IUPAC name of (3aS,6R,8aS,8bR)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione (CID 101187025) is (3aS,6R,8aS,8bR)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione.
What is the SMILES notation for (3aS,6R,8aS,8bR)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione?
The canonical SMILES for (3aS,6R,8aS,8bR)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione is C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC[C@@H]2C1=CC[C@@H]1C(=O)OC(=O)[C@@H]12.
What is the InChIKey of (3aS,6R,8aS,8bR)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione?
The InChIKey is UMEZPKDAZITBCB-DJIJKHNZSA-N. The full InChI is InChI=1S/C18H28O5Si/c1-10(23-24(5,6)18(2,3)4)15-11-7-8-12-14(13(11)9-21-15)17(20)22-16(12)19/h7,10,12-15H,8-9H2,1-6H3/t10-,12-,13+,14-,15-/m0/s1.
What are the key properties of (3aS,6R,8aS,8bR)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione?
(3aS,6R,8aS,8bR)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione has a molecular weight of 352.50 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,8aS,8bR)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione is sourced from PubChem (CID 101187025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).