(3aS,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one

C14H24O3Si — CID 137321649

IUPAC(3aS,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCC(C)(C)[Si](C)(C)OC1=C[C@@H]2COC(=O)[C@@H]2CC1
InChIInChI=1S/C14H24O3Si/c1-14(2,3)18(4,5)17-11-6-7-12-10(8-11)9-16-13(12)15/h8,10,12H,6-7,9H2,1-5H3/t10-,12-/m1/s1
InChIKeyIVANWRPIQLKWIE-ZYHUDNBSSA-N
MW268.43 g/mol
LogP3.48
Rot. Bonds2

About (3aS,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one

(3aS,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 137321649) has the molecular formula C14H24O3Si and a molecular weight of 268.43 g/mol. Its IUPAC name is (3aS,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aS,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID137321649
Molecular FormulaC14H24O3Si
Molecular Weight268.43 g/mol
Exact Mass268.15
IUPAC Name(3aS,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCC(C)(C)[Si](C)(C)OC1=C[C@@H]2COC(=O)[C@@H]2CC1
InChIInChI=1S/C14H24O3Si/c1-14(2,3)18(4,5)17-11-6-7-12-10(8-11)9-16-13(12)15/h8,10,12H,6-7,9H2,1-5H3/t10-,12-/m1/s1
InChIKeyIVANWRPIQLKWIE-ZYHUDNBSSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3aS,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3aS,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 137321649) is (3aS,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3aS,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3aS,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one is CC(C)(C)[Si](C)(C)OC1=C[C@@H]2COC(=O)[C@@H]2CC1.
What is the InChIKey of (3aS,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is IVANWRPIQLKWIE-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H24O3Si/c1-14(2,3)18(4,5)17-11-6-7-12-10(8-11)9-16-13(12)15/h8,10,12H,6-7,9H2,1-5H3/t10-,12-/m1/s1.
What are the key properties of (3aS,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
(3aS,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 268.43 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 137321649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).