(6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-pyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one

C28H33NO3Si — CID 71546917

IUPAC(6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-pyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one
SMILESCC(C)(C)[Si](O[C@H]1C=CC2=CC(=O)O[C@@]2([C@@H]2CCCN2)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33NO3Si/c1-27(2,3)33(23-11-6-4-7-12-23,24-13-8-5-9-14-24)32-22-17-16-21-19-26(30)31-28(21,20-22)25-15-10-18-29-25/h4-9,11-14,16-17,19,22,25,29H,10,15,18,20H2,1-3H3/t22-,25-,28-/m0/s1
InChIKeyHRSVBNBFMOKFGU-ULNCZQIZSA-N
MW459.66 g/mol
LogP3.87
Rot. Bonds5

About (6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-pyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one

(6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-pyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one (PubChem CID 71546917) has the molecular formula C28H33NO3Si and a molecular weight of 459.66 g/mol. Its IUPAC name is (6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-pyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-pyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one
PubChem CID71546917
Molecular FormulaC28H33NO3Si
Molecular Weight459.66 g/mol
Exact Mass459.22
IUPAC Name(6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-pyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one
SMILESCC(C)(C)[Si](O[C@H]1C=CC2=CC(=O)O[C@@]2([C@@H]2CCCN2)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33NO3Si/c1-27(2,3)33(23-11-6-4-7-12-23,24-13-8-5-9-14-24)32-22-17-16-21-19-26(30)31-28(21,20-22)25-15-10-18-29-25/h4-9,11-14,16-17,19,22,25,29H,10,15,18,20H2,1-3H3/t22-,25-,28-/m0/s1
InChIKeyHRSVBNBFMOKFGU-ULNCZQIZSA-N
XLogP3.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.66
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[(6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-6,7-dihydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate
CID 135025801
(6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2R)-pyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one
CID 135025802
(6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-pyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one;hydrochloride
CID 71546916
(6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-1-hydroxypyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one
CID 71547059
tert-butyl 2-[(6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-6,7-dihydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate
CID 102200118

Frequently Asked Questions

What is the IUPAC name of (6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-pyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one?
The IUPAC name of (6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-pyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one (CID 71546917) is (6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-pyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one.
What is the SMILES notation for (6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-pyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one?
The canonical SMILES for (6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-pyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one is CC(C)(C)[Si](O[C@H]1C=CC2=CC(=O)O[C@@]2([C@@H]2CCCN2)C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-pyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one?
The InChIKey is HRSVBNBFMOKFGU-ULNCZQIZSA-N. The full InChI is InChI=1S/C28H33NO3Si/c1-27(2,3)33(23-11-6-4-7-12-23,24-13-8-5-9-14-24)32-22-17-16-21-19-26(30)31-28(21,20-22)25-15-10-18-29-25/h4-9,11-14,16-17,19,22,25,29H,10,15,18,20H2,1-3H3/t22-,25-,28-/m0/s1.
What are the key properties of (6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-pyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one?
(6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-pyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one has a molecular weight of 459.66 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-7a-[(2S)-pyrrolidin-2-yl]-6,7-dihydro-1-benzofuran-2-one is sourced from PubChem (CID 71546917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).