(2R,3S,3aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one

C19H28O4Si — CID 139703776

IUPAC(2R,3S,3aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
SMILESCC[C@H]1O[C@@H]2c3ccccc3C(=O)O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H28O4Si/c1-7-14-16(23-24(5,6)19(2,3)4)17-15(21-14)12-10-8-9-11-13(12)18(20)22-17/h8-11,14-17H,7H2,1-6H3/t14-,15-,16+,17+/m1/s1
InChIKeyGFCIHCSJHREDAC-NCOADZHNSA-N
MW348.52 g/mol
LogP4.47
Rot. Bonds3

About (2R,3S,3aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one

(2R,3S,3aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one (PubChem CID 139703776) has the molecular formula C19H28O4Si and a molecular weight of 348.52 g/mol. Its IUPAC name is (2R,3S,3aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one.

Molecular Properties

Compound Name(2R,3S,3aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
PubChem CID139703776
Molecular FormulaC19H28O4Si
Molecular Weight348.52 g/mol
Exact Mass348.18
IUPAC Name(2R,3S,3aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
SMILESCC[C@H]1O[C@@H]2c3ccccc3C(=O)O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H28O4Si/c1-7-14-16(23-24(5,6)19(2,3)4)17-15(21-14)12-10-8-9-11-13(12)18(20)22-17/h8-11,14-17H,7H2,1-6H3/t14-,15-,16+,17+/m1/s1
InChIKeyGFCIHCSJHREDAC-NCOADZHNSA-N
XLogP4.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3S,3aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one with MolForge

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Related Compounds

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroinden-1-one
CID 101128093
[(3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-yl] pyridine-3-carboxylate
CID 174115668
(3aS,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3a,4-dihydro-3H-cyclopenta[a]inden-2-one
CID 11347131
1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 159995307
(11R,13R,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,16-dioxa-2,10-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7-tetraen-9-one
CID 101345446
(3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;bis((3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);bis((3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);(3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one
CID 162184369
N-benzoyl-N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 174151397
tert-butyl-dimethyl-[(4-methylidene-2,3-dihydro-1H-naphthalen-1-yl)oxy]silane
CID 134980286
3-[(2S)-butan-2-yl]-3H-2-benzofuran-1-one
CID 90910202
3-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one;methane
CID 159182370
1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-(9H-fluoren-9-yl)-4-sulfanylidenepyrimidin-2-one
CID 18394978
5-[(2S,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-pyridin-2-one
CID 53474644

Frequently Asked Questions

What is the IUPAC name of (2R,3S,3aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one?
The IUPAC name of (2R,3S,3aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one (CID 139703776) is (2R,3S,3aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one.
What is the SMILES notation for (2R,3S,3aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one?
The canonical SMILES for (2R,3S,3aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one is CC[C@H]1O[C@@H]2c3ccccc3C(=O)O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3S,3aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one?
The InChIKey is GFCIHCSJHREDAC-NCOADZHNSA-N. The full InChI is InChI=1S/C19H28O4Si/c1-7-14-16(23-24(5,6)19(2,3)4)17-15(21-14)12-10-8-9-11-13(12)18(20)22-17/h8-11,14-17H,7H2,1-6H3/t14-,15-,16+,17+/m1/s1.
What are the key properties of (2R,3S,3aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one?
(2R,3S,3aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one has a molecular weight of 348.52 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,3aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one is sourced from PubChem (CID 139703776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).