(3aR,4R,5S,7aS)-7a-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one

C16H28O5Si — CID 11121013

IUPAC(3aR,4R,5S,7aS)-7a-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@]12C=C[C@H](O)[C@@](C)(CO)[C@@H]1COC2=O
InChIInChI=1S/C16H28O5Si/c1-14(2,3)22(5,6)21-16-8-7-12(18)15(4,10-17)11(16)9-20-13(16)19/h7-8,11-12,17-18H,9-10H2,1-6H3/t11-,12-,15-,16-/m0/s1
InChIKeyZVLSECDRDPLWRA-APYUEPQZSA-N
MW328.48 g/mol
LogP1.85
Rot. Bonds3

About (3aR,4R,5S,7aS)-7a-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one

(3aR,4R,5S,7aS)-7a-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one (PubChem CID 11121013) has the molecular formula C16H28O5Si and a molecular weight of 328.48 g/mol. Its IUPAC name is (3aR,4R,5S,7aS)-7a-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aR,4R,5S,7aS)-7a-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one
PubChem CID11121013
Molecular FormulaC16H28O5Si
Molecular Weight328.48 g/mol
Exact Mass328.17
IUPAC Name(3aR,4R,5S,7aS)-7a-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@]12C=C[C@H](O)[C@@](C)(CO)[C@@H]1COC2=O
InChIInChI=1S/C16H28O5Si/c1-14(2,3)22(5,6)21-16-8-7-12(18)15(4,10-17)11(16)9-20-13(16)19/h7-8,11-12,17-18H,9-10H2,1-6H3/t11-,12-,15-,16-/m0/s1
InChIKeyZVLSECDRDPLWRA-APYUEPQZSA-N
XLogP1.85
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (3aR,4R,5S,7aS)-7a-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one?
The IUPAC name of (3aR,4R,5S,7aS)-7a-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one (CID 11121013) is (3aR,4R,5S,7aS)-7a-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3aR,4R,5S,7aS)-7a-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3aR,4R,5S,7aS)-7a-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one is CC(C)(C)[Si](C)(C)O[C@@]12C=C[C@H](O)[C@@](C)(CO)[C@@H]1COC2=O.
What is the InChIKey of (3aR,4R,5S,7aS)-7a-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one?
The InChIKey is ZVLSECDRDPLWRA-APYUEPQZSA-N. The full InChI is InChI=1S/C16H28O5Si/c1-14(2,3)22(5,6)21-16-8-7-12(18)15(4,10-17)11(16)9-20-13(16)19/h7-8,11-12,17-18H,9-10H2,1-6H3/t11-,12-,15-,16-/m0/s1.
What are the key properties of (3aR,4R,5S,7aS)-7a-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one?
(3aR,4R,5S,7aS)-7a-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one has a molecular weight of 328.48 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,7aS)-7a-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 11121013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).