tert-butyl (2R)-5-methyl-3-oxo-2-[(4R)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-indene-2-carboxylate

C29H30O4 — CID 132568518

IUPACtert-butyl (2R)-5-methyl-3-oxo-2-[(4R)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-indene-2-carboxylate
SMILESCc1ccc2c(c1)C(=O)[C@](C(=O)OC(C)(C)C)([C@@H]1CCCc3oc(-c4ccccc4)cc31)C2
InChIInChI=1S/C29H30O4/c1-18-13-14-20-17-29(26(30)21(20)15-18,27(31)33-28(2,3)4)23-11-8-12-24-22(23)16-25(32-24)19-9-6-5-7-10-19/h5-7,9-10,13-16,23H,8,11-12,17H2,1-4H3/t23-,29-/m1/s1
InChIKeyIWKLSLGYQYUQNP-RNWIMVQKSA-N
MW442.56 g/mol
LogP6.44
Rot. Bonds3

About tert-butyl (2R)-5-methyl-3-oxo-2-[(4R)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-indene-2-carboxylate

tert-butyl (2R)-5-methyl-3-oxo-2-[(4R)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-indene-2-carboxylate (PubChem CID 132568518) has the molecular formula C29H30O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is tert-butyl (2R)-5-methyl-3-oxo-2-[(4R)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-5-methyl-3-oxo-2-[(4R)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-indene-2-carboxylate
PubChem CID132568518
Molecular FormulaC29H30O4
Molecular Weight442.56 g/mol
Exact Mass442.21
IUPAC Nametert-butyl (2R)-5-methyl-3-oxo-2-[(4R)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-indene-2-carboxylate
SMILESCc1ccc2c(c1)C(=O)[C@](C(=O)OC(C)(C)C)([C@@H]1CCCc3oc(-c4ccccc4)cc31)C2
InChIInChI=1S/C29H30O4/c1-18-13-14-20-17-29(26(30)21(20)15-18,27(31)33-28(2,3)4)23-11-8-12-24-22(23)16-25(32-24)19-9-6-5-7-10-19/h5-7,9-10,13-16,23H,8,11-12,17H2,1-4H3/t23-,29-/m1/s1
InChIKeyIWKLSLGYQYUQNP-RNWIMVQKSA-N
XLogP6.44
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-5-methyl-3-oxo-2-[(4R)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-indene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-methyl-3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate
CID 102529673
trans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 139247049
tert-butyl carbamate;1-methyl-4-phenylbenzene
CID 174572065
tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 15965724
tert-butyl 5-oxo-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-9b-carboxylate
CID 102319397
tert-butyl (3S)-3,5-dimethyl-2-oxo-1H-indole-3-carboxylate
CID 177465055
tert-butyl 2-hydroxy-1-oxo-3-phenyl-3,4-dihydronaphthalene-2-carboxylate
CID 102130368
tert-butyl 1-[5-methyl-2-(oxan-3-yl)phenoxy]cyclopropane-1-carboxylate
CID 156782030
6-methylspiro[3H-indene-2,7'-5,6,8,9-tetrahydrocyclohepta[d]pyridazine]-1-one
CID 91546187
tert-butyl (4R,5S)-5-[3-(2,5-dimethylphenyl)phenyl]-2-oxo-4-phenylpiperidine-1-carboxylate
CID 67000991
tert-butyl (3aS,9bR)-4-hydroxy-5-oxo-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene-4-carboxylate
CID 132989947
3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylfuran-2-carboxylic acid
CID 16655147

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-5-methyl-3-oxo-2-[(4R)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl (2R)-5-methyl-3-oxo-2-[(4R)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-indene-2-carboxylate (CID 132568518) is tert-butyl (2R)-5-methyl-3-oxo-2-[(4R)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-5-methyl-3-oxo-2-[(4R)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-5-methyl-3-oxo-2-[(4R)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-indene-2-carboxylate is Cc1ccc2c(c1)C(=O)[C@](C(=O)OC(C)(C)C)([C@@H]1CCCc3oc(-c4ccccc4)cc31)C2.
What is the InChIKey of tert-butyl (2R)-5-methyl-3-oxo-2-[(4R)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-indene-2-carboxylate?
The InChIKey is IWKLSLGYQYUQNP-RNWIMVQKSA-N. The full InChI is InChI=1S/C29H30O4/c1-18-13-14-20-17-29(26(30)21(20)15-18,27(31)33-28(2,3)4)23-11-8-12-24-22(23)16-25(32-24)19-9-6-5-7-10-19/h5-7,9-10,13-16,23H,8,11-12,17H2,1-4H3/t23-,29-/m1/s1.
What are the key properties of tert-butyl (2R)-5-methyl-3-oxo-2-[(4R)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-indene-2-carboxylate?
tert-butyl (2R)-5-methyl-3-oxo-2-[(4R)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-indene-2-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-5-methyl-3-oxo-2-[(4R)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-indene-2-carboxylate is sourced from PubChem (CID 132568518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).