tert-butyl (2R)-6-methoxy-3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate

C19H24O5 — CID 102166533

IUPACtert-butyl (2R)-6-methoxy-3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate
SMILESCOc1ccc2c(c1)C[C@@](CCC(C)=O)(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C19H24O5/c1-12(20)8-9-19(17(22)24-18(2,3)4)11-13-10-14(23-5)6-7-15(13)16(19)21/h6-7,10H,8-9,11H2,1-5H3/t19-/m1/s1
InChIKeyILTZQMPDTUYFHJ-LJQANCHMSA-N
MW332.40 g/mol
LogP3.13
Rot. Bonds5

About tert-butyl (2R)-6-methoxy-3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate

tert-butyl (2R)-6-methoxy-3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate (PubChem CID 102166533) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl (2R)-6-methoxy-3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-6-methoxy-3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate
PubChem CID102166533
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Nametert-butyl (2R)-6-methoxy-3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate
SMILESCOc1ccc2c(c1)C[C@@](CCC(C)=O)(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C19H24O5/c1-12(20)8-9-19(17(22)24-18(2,3)4)11-13-10-14(23-5)6-7-15(13)16(19)21/h6-7,10H,8-9,11H2,1-5H3/t19-/m1/s1
InChIKeyILTZQMPDTUYFHJ-LJQANCHMSA-N
XLogP3.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate
CID 69428584
2-acetyl-6-methoxy-2-(3-oxobutyl)-3H-inden-1-one
CID 58591894
5-methoxy-2,2-dimethyl-3H-inden-1-one
CID 10330158
tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxy-3-oxo-1H-indene-2-carboxylate
CID 122381321
prop-2-enyl 6-methoxy-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalene-2-carboxylate
CID 101410049
tert-butyl (2R)-2-[(E)-5-methoxy-5-oxopent-2-enyl]-3-oxo-1H-indene-2-carboxylate
CID 102078612
2-(2-chloroacetyl)-5-methoxy-2,3-dihydroinden-1-one
CID 121008324
(2S)-2-ethynyl-5-methoxy-2-(2-methylprop-2-enyl)-3H-inden-1-one
CID 134951458
2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one
CID 102026561
dimethyl 6-methoxy-1-oxo-4H-isochromene-3,3-dicarboxylate
CID 2752718
tert-butyl (2R)-2-[(E)-4-(benzenesulfonyl)but-2-enyl]-3-oxo-1H-indene-2-carboxylate
CID 16658429
3,6-dimethoxy-10H-anthracen-9-one
CID 142018270

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-6-methoxy-3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl (2R)-6-methoxy-3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate (CID 102166533) is tert-butyl (2R)-6-methoxy-3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-6-methoxy-3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-6-methoxy-3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate is COc1ccc2c(c1)C[C@@](CCC(C)=O)(C(=O)OC(C)(C)C)C2=O.
What is the InChIKey of tert-butyl (2R)-6-methoxy-3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate?
The InChIKey is ILTZQMPDTUYFHJ-LJQANCHMSA-N. The full InChI is InChI=1S/C19H24O5/c1-12(20)8-9-19(17(22)24-18(2,3)4)11-13-10-14(23-5)6-7-15(13)16(19)21/h6-7,10H,8-9,11H2,1-5H3/t19-/m1/s1.
What are the key properties of tert-butyl (2R)-6-methoxy-3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate?
tert-butyl (2R)-6-methoxy-3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-6-methoxy-3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate is sourced from PubChem (CID 102166533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).