(3aR,4S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,5-dimethyl-3,4,7,7a-tetrahydro-1-benzofuran-2-one

C27H34O3Si — CID 11568257

IUPAC(3aR,4S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,5-dimethyl-3,4,7,7a-tetrahydro-1-benzofuran-2-one
SMILESCC1=CC[C@@H]2OC(=O)C[C@]2(C)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H34O3Si/c1-20-16-17-24-27(5,18-25(28)30-24)23(20)19-29-31(26(2,3)4,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-16,23-24H,17-19H2,1-5H3/t23-,24-,27+/m0/s1
InChIKeyWCFOHTOIRWTDLS-NLJOTIRTSA-N
MW434.65 g/mol
LogP4.85
Rot. Bonds5

About (3aR,4S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,5-dimethyl-3,4,7,7a-tetrahydro-1-benzofuran-2-one

(3aR,4S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,5-dimethyl-3,4,7,7a-tetrahydro-1-benzofuran-2-one (PubChem CID 11568257) has the molecular formula C27H34O3Si and a molecular weight of 434.65 g/mol. Its IUPAC name is (3aR,4S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,5-dimethyl-3,4,7,7a-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aR,4S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,5-dimethyl-3,4,7,7a-tetrahydro-1-benzofuran-2-one
PubChem CID11568257
Molecular FormulaC27H34O3Si
Molecular Weight434.65 g/mol
Exact Mass434.23
IUPAC Name(3aR,4S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,5-dimethyl-3,4,7,7a-tetrahydro-1-benzofuran-2-one
SMILESCC1=CC[C@@H]2OC(=O)C[C@]2(C)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H34O3Si/c1-20-16-17-24-27(5,18-25(28)30-24)23(20)19-29-31(26(2,3)4,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-16,23-24H,17-19H2,1-5H3/t23-,24-,27+/m0/s1
InChIKeyWCFOHTOIRWTDLS-NLJOTIRTSA-N
XLogP4.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.65
LogP ≤ 54.85
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

(2S,3aR,6aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6a-methyl-3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-5-one
CID 23631220
(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-1,3-dioxolan-2-one
CID 134880347
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
CID 19358695
(4S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-2-one
CID 163054050
(3S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one
CID 71234875
(1R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 11035946
(3aS,4S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 139025697
(2S,3aS,6aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 11188665
methyl (1R,5S,9R,10S,13R)-10-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-oxo-2-oxatricyclo[7.3.1.05,13]tridec-6-ene-13-carboxylate
CID 101041354
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-one
CID 14862243
ethyl (1S,3S,4S,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
CID 101336180
(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-hydroxyprop-1-en-2-yl)oxolan-2-one
CID 15748769

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,5-dimethyl-3,4,7,7a-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (3aR,4S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,5-dimethyl-3,4,7,7a-tetrahydro-1-benzofuran-2-one (CID 11568257) is (3aR,4S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,5-dimethyl-3,4,7,7a-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aR,4S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,5-dimethyl-3,4,7,7a-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (3aR,4S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,5-dimethyl-3,4,7,7a-tetrahydro-1-benzofuran-2-one is CC1=CC[C@@H]2OC(=O)C[C@]2(C)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3aR,4S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,5-dimethyl-3,4,7,7a-tetrahydro-1-benzofuran-2-one?
The InChIKey is WCFOHTOIRWTDLS-NLJOTIRTSA-N. The full InChI is InChI=1S/C27H34O3Si/c1-20-16-17-24-27(5,18-25(28)30-24)23(20)19-29-31(26(2,3)4,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-16,23-24H,17-19H2,1-5H3/t23-,24-,27+/m0/s1.
What are the key properties of (3aR,4S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,5-dimethyl-3,4,7,7a-tetrahydro-1-benzofuran-2-one?
(3aR,4S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,5-dimethyl-3,4,7,7a-tetrahydro-1-benzofuran-2-one has a molecular weight of 434.65 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,5-dimethyl-3,4,7,7a-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 11568257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).