(3aR,4S,6S,7R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3a,7-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7a-tetrahydro-3H-1-benzofuran-2-one

C20H38O5Si — CID 23584759

IUPAC(3aR,4S,6S,7R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3a,7-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESCC(C)(C)O[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@@H]2OC(=O)C[C@]12C
InChIInChI=1S/C20H38O5Si/c1-17(2,3)24-13-11-14(25-26(9,10)18(4,5)6)20(8,22)16-19(13,7)12-15(21)23-16/h13-14,16,22H,11-12H2,1-10H3/t13-,14-,16+,19+,20-/m0/s1
InChIKeyDBNYIQYBBGTHBN-SZPIGQEYSA-N
MW386.61 g/mol
LogP4.04
Rot. Bonds3

About (3aR,4S,6S,7R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3a,7-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7a-tetrahydro-3H-1-benzofuran-2-one

(3aR,4S,6S,7R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3a,7-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7a-tetrahydro-3H-1-benzofuran-2-one (PubChem CID 23584759) has the molecular formula C20H38O5Si and a molecular weight of 386.61 g/mol. Its IUPAC name is (3aR,4S,6S,7R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3a,7-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7a-tetrahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aR,4S,6S,7R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3a,7-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7a-tetrahydro-3H-1-benzofuran-2-one
PubChem CID23584759
Molecular FormulaC20H38O5Si
Molecular Weight386.61 g/mol
Exact Mass386.25
IUPAC Name(3aR,4S,6S,7R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3a,7-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESCC(C)(C)O[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@@H]2OC(=O)C[C@]12C
InChIInChI=1S/C20H38O5Si/c1-17(2,3)24-13-11-14(25-26(9,10)18(4,5)6)20(8,22)16-19(13,7)12-15(21)23-16/h13-14,16,22H,11-12H2,1-10H3/t13-,14-,16+,19+,20-/m0/s1
InChIKeyDBNYIQYBBGTHBN-SZPIGQEYSA-N
XLogP4.04
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.61
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4S,6S,7R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3a,7-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7a-tetrahydro-3H-1-benzofuran-2-one with MolForge

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Related Compounds

methyl (3aR,5R,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 59912934
methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 59912939
methyl (1S,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexane-1-carboxylate
CID 67765223
(1S,3S,4R,5R)-1,4-dihydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octan-7-one
CID 71010837
(3aR,4R,5S,6S,7S,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethoxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 173589457
(3aS,4S,5R,6R,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethoxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 173589459
methyl (1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexane-1-carboxylate
CID 173613499
(3aR,4R,6S,7S,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethoxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 173679403
(1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 10046713
(3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-4-methoxycarbonyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxylic acid
CID 10621147
ethyl (1R,2S,4R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11002864
(1S,2S,5S,6S,9S,10R,12S,13S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecan-4-one
CID 11014778

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6S,7R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3a,7-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7a-tetrahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aR,4S,6S,7R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3a,7-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7a-tetrahydro-3H-1-benzofuran-2-one (CID 23584759) is (3aR,4S,6S,7R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3a,7-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7a-tetrahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aR,4S,6S,7R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3a,7-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7a-tetrahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aR,4S,6S,7R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3a,7-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7a-tetrahydro-3H-1-benzofuran-2-one is CC(C)(C)O[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@@H]2OC(=O)C[C@]12C.
What is the InChIKey of (3aR,4S,6S,7R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3a,7-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7a-tetrahydro-3H-1-benzofuran-2-one?
The InChIKey is DBNYIQYBBGTHBN-SZPIGQEYSA-N. The full InChI is InChI=1S/C20H38O5Si/c1-17(2,3)24-13-11-14(25-26(9,10)18(4,5)6)20(8,22)16-19(13,7)12-15(21)23-16/h13-14,16,22H,11-12H2,1-10H3/t13-,14-,16+,19+,20-/m0/s1.
What are the key properties of (3aR,4S,6S,7R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3a,7-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7a-tetrahydro-3H-1-benzofuran-2-one?
(3aR,4S,6S,7R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3a,7-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7a-tetrahydro-3H-1-benzofuran-2-one has a molecular weight of 386.61 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6S,7R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3a,7-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4,5,6,7a-tetrahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 23584759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).