diethyl (2S,3R,4R)-4-ethyl-4-methyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate

C19H26O4 — CID 10495794

IUPACdiethyl (2S,3R,4R)-4-ethyl-4-methyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1Cc2ccccc2[C@](C)(CC)[C@@H]1C(=O)OCC
InChIInChI=1S/C19H26O4/c1-5-19(4)15-11-9-8-10-13(15)12-14(17(20)22-6-2)16(19)18(21)23-7-3/h8-11,14,16H,5-7,12H2,1-4H3/t14-,16-,19-/m0/s1
InChIKeyHOATYQMTLVWHFA-QOKNQOGYSA-N
MW318.41 g/mol
LogP3.27
Rot. Bonds5

About diethyl (2S,3R,4R)-4-ethyl-4-methyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate

diethyl (2S,3R,4R)-4-ethyl-4-methyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate (PubChem CID 10495794) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is diethyl (2S,3R,4R)-4-ethyl-4-methyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,3R,4R)-4-ethyl-4-methyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate
PubChem CID10495794
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namediethyl (2S,3R,4R)-4-ethyl-4-methyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1Cc2ccccc2[C@](C)(CC)[C@@H]1C(=O)OCC
InChIInChI=1S/C19H26O4/c1-5-19(4)15-11-9-8-10-13(15)12-14(17(20)22-6-2)16(19)18(21)23-7-3/h8-11,14,16H,5-7,12H2,1-4H3/t14-,16-,19-/m0/s1
InChIKeyHOATYQMTLVWHFA-QOKNQOGYSA-N
XLogP3.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl (2S,3R,4S)-4-methyl-4-prop-2-enyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate
CID 10733140
dimethyl 4,4-diethyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate
CID 10662291
ethyl (1R,2R)-1-hydroxy-2,3-dihydro-1H-indene-2-carboxylate
CID 102322788
ethyl (2S,3S)-3-fluoro-3-hydroxy-1,2-dihydroindene-2-carboxylate
CID 57044445
ethyl (1S,2S)-1-amino-2,3-dihydro-1H-indene-2-carboxylate;hydrochloride
CID 131852452
ethyl (1R)-10-(cyclopropylmethyl)-1-ethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate
CID 70590288
ethyl (1R)-1-ethenyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate
CID 70593949
ethyl (1aR,7aS)-1a,2,7,7a-tetrahydro-1H-cyclopropa[b]naphthalene-1-carboxylate
CID 10488912
ethyl (2R,3R)-3-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2,2,2-trifluoroacetic acid
CID 86605148
ethyl (1S)-1-methyl-10-(1-phenylethyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate
CID 70590358
ethyl (1S,2S)-1-amino-6-methyl-2,3-dihydro-1H-indene-2-carboxylate
CID 178197600
ethyl (1R,2R)-1-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 10987788

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3R,4R)-4-ethyl-4-methyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate?
The IUPAC name of diethyl (2S,3R,4R)-4-ethyl-4-methyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate (CID 10495794) is diethyl (2S,3R,4R)-4-ethyl-4-methyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate.
What is the SMILES notation for diethyl (2S,3R,4R)-4-ethyl-4-methyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate?
The canonical SMILES for diethyl (2S,3R,4R)-4-ethyl-4-methyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate is CCOC(=O)[C@H]1Cc2ccccc2[C@](C)(CC)[C@@H]1C(=O)OCC.
What is the InChIKey of diethyl (2S,3R,4R)-4-ethyl-4-methyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate?
The InChIKey is HOATYQMTLVWHFA-QOKNQOGYSA-N. The full InChI is InChI=1S/C19H26O4/c1-5-19(4)15-11-9-8-10-13(15)12-14(17(20)22-6-2)16(19)18(21)23-7-3/h8-11,14,16H,5-7,12H2,1-4H3/t14-,16-,19-/m0/s1.
What are the key properties of diethyl (2S,3R,4R)-4-ethyl-4-methyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate?
diethyl (2S,3R,4R)-4-ethyl-4-methyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate has a molecular weight of 318.41 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3R,4R)-4-ethyl-4-methyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate is sourced from PubChem (CID 10495794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).