(2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one

C18H34O4Si — CID 10958819

IUPAC(2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one
SMILESCC(C)(C)[Si](C)(C)OCCCC[C@@H]1O[C@@H]2CCCC[C@]2(O)C1=O
InChIInChI=1S/C18H34O4Si/c1-17(2,3)23(4,5)21-13-9-7-10-14-16(19)18(20)12-8-6-11-15(18)22-14/h14-15,20H,6-13H2,1-5H3/t14-,15+,18+/m0/s1
InChIKeyHKAXZEAIBUWKRI-HDMKZQKVSA-N
MW342.55 g/mol
LogP3.82
Rot. Bonds6

About (2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one

(2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one (PubChem CID 10958819) has the molecular formula C18H34O4Si and a molecular weight of 342.55 g/mol. Its IUPAC name is (2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one.

Molecular Properties

Compound Name(2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one
PubChem CID10958819
Molecular FormulaC18H34O4Si
Molecular Weight342.55 g/mol
Exact Mass342.22
IUPAC Name(2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one
SMILESCC(C)(C)[Si](C)(C)OCCCC[C@@H]1O[C@@H]2CCCC[C@]2(O)C1=O
InChIInChI=1S/C18H34O4Si/c1-17(2,3)23(4,5)21-13-9-7-10-14-16(19)18(20)12-8-6-11-15(18)22-14/h14-15,20H,6-13H2,1-5H3/t14-,15+,18+/m0/s1
InChIKeyHKAXZEAIBUWKRI-HDMKZQKVSA-N
XLogP3.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3aR,7aR)-3a-hydroxy-2-(4-hydroxybutyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one
CID 10857209
(2R,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-chloro-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one
CID 10884836
(2R,3aR,7aR)-3a-hydroxy-2-(4-hydroxybutyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one
CID 11770214
(2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one
CID 11811746

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one?
The IUPAC name of (2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one (CID 10958819) is (2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one.
What is the SMILES notation for (2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one?
The canonical SMILES for (2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one is CC(C)(C)[Si](C)(C)OCCCC[C@@H]1O[C@@H]2CCCC[C@]2(O)C1=O.
What is the InChIKey of (2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one?
The InChIKey is HKAXZEAIBUWKRI-HDMKZQKVSA-N. The full InChI is InChI=1S/C18H34O4Si/c1-17(2,3)23(4,5)21-13-9-7-10-14-16(19)18(20)12-8-6-11-15(18)22-14/h14-15,20H,6-13H2,1-5H3/t14-,15+,18+/m0/s1.
What are the key properties of (2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one?
(2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one has a molecular weight of 342.55 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one is sourced from PubChem (CID 10958819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).