(3aS,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-trimethylsilyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol

C19H40O3Si2 — CID 101251160

IUPAC(3aS,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-trimethylsilyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol
SMILESCC(C)(C)[Si](C)(C)OCCC1C[C@@H]2[C@@H]([Si](C)(C)C)CCCC2(O)O1
InChIInChI=1S/C19H40O3Si2/c1-18(2,3)24(7,8)21-13-11-15-14-16-17(23(4,5)6)10-9-12-19(16,20)22-15/h15-17,20H,9-14H2,1-8H3/t15?,16-,17+,19?/m1/s1
InChIKeyDELIMQAYVONAQU-ISXWCOSWSA-N
MW372.70 g/mol
LogP5.38
Rot. Bonds5

About (3aS,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-trimethylsilyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol

(3aS,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-trimethylsilyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol (PubChem CID 101251160) has the molecular formula C19H40O3Si2 and a molecular weight of 372.70 g/mol. Its IUPAC name is (3aS,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-trimethylsilyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol.

Molecular Properties

Compound Name(3aS,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-trimethylsilyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol
PubChem CID101251160
Molecular FormulaC19H40O3Si2
Molecular Weight372.70 g/mol
Exact Mass372.25
IUPAC Name(3aS,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-trimethylsilyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol
SMILESCC(C)(C)[Si](C)(C)OCCC1C[C@@H]2[C@@H]([Si](C)(C)C)CCCC2(O)O1
InChIInChI=1S/C19H40O3Si2/c1-18(2,3)24(7,8)21-13-11-15-14-16-17(23(4,5)6)10-9-12-19(16,20)22-15/h15-17,20H,9-14H2,1-8H3/t15?,16-,17+,19?/m1/s1
InChIKeyDELIMQAYVONAQU-ISXWCOSWSA-N
XLogP5.38
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.70
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-trimethylsilyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol with MolForge

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Related Compounds

[(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxolan-2-yl]methanol
CID 11459641
[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclohexyl]methanol
CID 140982899
(6R,8R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-iodooxocan-2-one
CID 102319320
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclopentan-1-ol
CID 75230273
methyl 2-[(4R,6R)-6-[(2S,4S,6S,8R)-9-[(4R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4,6,8-tetrahydroxynonyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 134878962
1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclobutan-1-ol
CID 70362766
[(1S,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopentyl] methanesulfonate
CID 89190254
cis-methyl (1S,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropane-1-carboxylate
CID 140907186
[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]boronic acid
CID 169092266
1-[(E)-2-[(5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 117070760
3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopentane-1,2-dione
CID 101218952
tert-butyl-dimethyl-[4-(oxan-2-yl)butoxy]silane
CID 175054628

Frequently Asked Questions

What is the IUPAC name of (3aS,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-trimethylsilyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol?
The IUPAC name of (3aS,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-trimethylsilyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol (CID 101251160) is (3aS,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-trimethylsilyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol.
What is the SMILES notation for (3aS,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-trimethylsilyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol?
The canonical SMILES for (3aS,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-trimethylsilyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol is CC(C)(C)[Si](C)(C)OCCC1C[C@@H]2[C@@H]([Si](C)(C)C)CCCC2(O)O1.
What is the InChIKey of (3aS,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-trimethylsilyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol?
The InChIKey is DELIMQAYVONAQU-ISXWCOSWSA-N. The full InChI is InChI=1S/C19H40O3Si2/c1-18(2,3)24(7,8)21-13-11-15-14-16-17(23(4,5)6)10-9-12-19(16,20)22-15/h15-17,20H,9-14H2,1-8H3/t15?,16-,17+,19?/m1/s1.
What are the key properties of (3aS,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-trimethylsilyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol?
(3aS,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-trimethylsilyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol has a molecular weight of 372.70 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-trimethylsilyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7a-ol is sourced from PubChem (CID 101251160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).