(2S)-6-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,4-dimethylhex-4-enoic acid

C19H21NO6 — CID 173309591

IUPAC(2S)-6-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,4-dimethylhex-4-enoic acid
SMILESCOc1c(C)c2c(c(N=C=O)c1CC=C(C)C[C@H](C)C(=O)O)C(=O)OC2
InChIInChI=1S/C19H21NO6/c1-10(7-11(2)18(22)23)5-6-13-16(20-9-21)15-14(8-26-19(15)24)12(3)17(13)25-4/h5,11H,6-8H2,1-4H3,(H,22,23)/t11-/m0/s1
InChIKeyGQPMQKPSNMNNII-NSHDSACASA-N
MW359.38 g/mol
LogP3.24
Rot. Bonds7

About (2S)-6-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,4-dimethylhex-4-enoic acid

(2S)-6-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,4-dimethylhex-4-enoic acid (PubChem CID 173309591) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is (2S)-6-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,4-dimethylhex-4-enoic acid.

Molecular Properties

Compound Name(2S)-6-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,4-dimethylhex-4-enoic acid
PubChem CID173309591
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name(2S)-6-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,4-dimethylhex-4-enoic acid
SMILESCOc1c(C)c2c(c(N=C=O)c1CC=C(C)C[C@H](C)C(=O)O)C(=O)OC2
InChIInChI=1S/C19H21NO6/c1-10(7-11(2)18(22)23)5-6-13-16(20-9-21)15-14(8-26-19(15)24)12(3)17(13)25-4/h5,11H,6-8H2,1-4H3,(H,22,23)/t11-/m0/s1
InChIKeyGQPMQKPSNMNNII-NSHDSACASA-N
XLogP3.24
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,4-dimethylhex-4-enoic acid?
The IUPAC name of (2S)-6-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,4-dimethylhex-4-enoic acid (CID 173309591) is (2S)-6-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,4-dimethylhex-4-enoic acid.
What is the SMILES notation for (2S)-6-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,4-dimethylhex-4-enoic acid?
The canonical SMILES for (2S)-6-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,4-dimethylhex-4-enoic acid is COc1c(C)c2c(c(N=C=O)c1CC=C(C)C[C@H](C)C(=O)O)C(=O)OC2.
What is the InChIKey of (2S)-6-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,4-dimethylhex-4-enoic acid?
The InChIKey is GQPMQKPSNMNNII-NSHDSACASA-N. The full InChI is InChI=1S/C19H21NO6/c1-10(7-11(2)18(22)23)5-6-13-16(20-9-21)15-14(8-26-19(15)24)12(3)17(13)25-4/h5,11H,6-8H2,1-4H3,(H,22,23)/t11-/m0/s1.
What are the key properties of (2S)-6-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,4-dimethylhex-4-enoic acid?
(2S)-6-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,4-dimethylhex-4-enoic acid has a molecular weight of 359.38 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,4-dimethylhex-4-enoic acid is sourced from PubChem (CID 173309591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).