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

C21H41ClO4Si2 — CID 10884836

IUPAC(2R,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-chloro-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one
SMILESCC(C)(C)[Si](C)(C)OCCCC[C@]1(Cl)O[C@@H]2CCCC[C@]2(O[Si](C)(C)C)C1=O
InChIInChI=1S/C21H41ClO4Si2/c1-19(2,3)28(7,8)24-16-12-11-15-21(22)18(23)20(26-27(4,5)6)14-10-9-13-17(20)25-21/h17H,9-16H2,1-8H3/t17-,20-,21+/m1/s1
InChIKeyOBCNAUZCOZJHOR-UIFIKXQLSA-N
MW449.18 g/mol
LogP6.25
Rot. Bonds8

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

(2R,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-chloro-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one (PubChem CID 10884836) has the molecular formula C21H41ClO4Si2 and a molecular weight of 449.18 g/mol. Its IUPAC name is (2R,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-chloro-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one.

Molecular Properties

Compound Name(2R,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-chloro-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one
PubChem CID10884836
Molecular FormulaC21H41ClO4Si2
Molecular Weight449.18 g/mol
Exact Mass448.22
IUPAC Name(2R,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-chloro-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one
SMILESCC(C)(C)[Si](C)(C)OCCCC[C@]1(Cl)O[C@@H]2CCCC[C@]2(O[Si](C)(C)C)C1=O
InChIInChI=1S/C21H41ClO4Si2/c1-19(2,3)28(7,8)24-16-12-11-15-21(22)18(23)20(26-27(4,5)6)14-10-9-13-17(20)25-21/h17H,9-16H2,1-8H3/t17-,20-,21+/m1/s1
InChIKeyOBCNAUZCOZJHOR-UIFIKXQLSA-N
XLogP6.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.18
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one
CID 10958819
(2S,3aR,7aR)-2-chloro-2-[4-(methoxymethoxy)butyl]-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one
CID 10959827
(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 (2R,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-chloro-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one?
The IUPAC name of (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) is (2R,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-chloro-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one.
What is the SMILES notation for (2R,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-chloro-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one?
The canonical SMILES for (2R,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-chloro-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one is CC(C)(C)[Si](C)(C)OCCCC[C@]1(Cl)O[C@@H]2CCCC[C@]2(O[Si](C)(C)C)C1=O.
What is the InChIKey of (2R,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-chloro-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one?
The InChIKey is OBCNAUZCOZJHOR-UIFIKXQLSA-N. The full InChI is InChI=1S/C21H41ClO4Si2/c1-19(2,3)28(7,8)24-16-12-11-15-21(22)18(23)20(26-27(4,5)6)14-10-9-13-17(20)25-21/h17H,9-16H2,1-8H3/t17-,20-,21+/m1/s1.
What are the key properties of (2R,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-chloro-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one?
(2R,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-chloro-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one has a molecular weight of 449.18 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-chloro-3a-trimethylsilyloxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one is sourced from PubChem (CID 10884836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).