(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one

C16H28O3Si — CID 10308379

IUPAC(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=CC[C@]2(C)COC(=O)[C@]12C
InChIInChI=1S/C16H28O3Si/c1-14(2,3)20(6,7)19-12-9-8-10-15(4)11-18-13(17)16(12,15)5/h8-9,12H,10-11H2,1-7H3/t12-,15-,16+/m1/s1
InChIKeyUKBVOMIBVYACBH-WQVCFCJDSA-N
MW296.48 g/mol
LogP3.91
Rot. Bonds2

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

(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one (PubChem CID 10308379) has the molecular formula C16H28O3Si and a molecular weight of 296.48 g/mol. Its IUPAC name is (3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one
PubChem CID10308379
Molecular FormulaC16H28O3Si
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=CC[C@]2(C)COC(=O)[C@]12C
InChIInChI=1S/C16H28O3Si/c1-14(2,3)20(6,7)19-12-9-8-10-15(4)11-18-13(17)16(12,15)5/h8-9,12H,10-11H2,1-7H3/t12-,15-,16+/m1/s1
InChIKeyUKBVOMIBVYACBH-WQVCFCJDSA-N
XLogP3.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aS,7R,7aS)-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 101603758
(3S,3aR,7R,7aR)-3-methyl-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 134992231
methyl (3R,4Z)-3-propyl-4-(1-trimethylsilylbut-3-enylidene)oxolane-3-carboxylate
CID 164683949
(3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione
CID 10286407
(1S,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylic acid
CID 11267888
sodium (1S,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate
CID 23706001
sodium (1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyl-1,6-dimethylcyclohex-3-ene-1-carboxylate
CID 23707403
(3aS,4R,7aS)-4-trimethylsilyloxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 53681580
(3aS,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-2-benzofuran-1,3-dione
CID 58681976
2-O-methoxycarbonyl 1-O-methyl (1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 58681977
methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6,6-trimethylcyclohex-3-ene-1-carboxylate
CID 58681978
(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one
CID 58681992

Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one?
The IUPAC name of (3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one (CID 10308379) is (3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one is CC(C)(C)[Si](C)(C)O[C@@H]1C=CC[C@]2(C)COC(=O)[C@]12C.
What is the InChIKey of (3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one?
The InChIKey is UKBVOMIBVYACBH-WQVCFCJDSA-N. The full InChI is InChI=1S/C16H28O3Si/c1-14(2,3)20(6,7)19-12-9-8-10-15(4)11-18-13(17)16(12,15)5/h8-9,12H,10-11H2,1-7H3/t12-,15-,16+/m1/s1.
What are the key properties of (3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one?
(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one has a molecular weight of 296.48 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 10308379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).