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

C20H23NO6 — CID 54283446

IUPAC(2R)-2-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,3,4-trimethylhex-4-enoic acid
SMILESCC=C(C)C(C)[C@@](C)(C(=O)O)c1c(N=C=O)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C20H23NO6/c1-7-10(2)12(4)20(5,19(24)25)15-16(21-9-22)14-13(8-27-18(14)23)11(3)17(15)26-6/h7,12H,8H2,1-6H3,(H,24,25)/t12?,20-/m1/s1
InChIKeyRSLCDRYHBIITED-VLFLDKFOSA-N
MW373.41 g/mol
LogP3.59
Rot. Bonds6

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

(2R)-2-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,3,4-trimethylhex-4-enoic acid (PubChem CID 54283446) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is (2R)-2-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,3,4-trimethylhex-4-enoic acid.

Molecular Properties

Compound Name(2R)-2-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,3,4-trimethylhex-4-enoic acid
PubChem CID54283446
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name(2R)-2-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,3,4-trimethylhex-4-enoic acid
SMILESCC=C(C)C(C)[C@@](C)(C(=O)O)c1c(N=C=O)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C20H23NO6/c1-7-10(2)12(4)20(5,19(24)25)15-16(21-9-22)14-13(8-27-18(14)23)11(3)17(15)26-6/h7,12H,8H2,1-6H3,(H,24,25)/t12?,20-/m1/s1
InChIKeyRSLCDRYHBIITED-VLFLDKFOSA-N
XLogP3.59
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.59
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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Launch Full Analysis

Related Compounds

(E)-6-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3,4-dimethylhex-4-enoic acid
CID 22860606
(2S)-6-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,4-dimethylhex-4-enoic acid
CID 173309591
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3,4-dimethylhex-4-enoic acid
CID 22860598
(E)-3-hydroxy-6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,2,4-trimethylhex-4-enoic acid
CID 70304779
5,7-dihydroxy-6-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 156582406
methyl (E)-6-[6-(2-fluoroethenyl)-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 139746354
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhept-4-enoic acid
CID 102068995
(E)-2-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 23204829
6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,4-dimethylhex-4-enoic acid
CID 54253172
methyl 6-(6-ethynyl-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 57157006
6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylhex-4-enoic acid
CID 67735201
6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,4-dimethylhex-4-enoic acid
CID 54097556

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,3,4-trimethylhex-4-enoic acid?
The IUPAC name of (2R)-2-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,3,4-trimethylhex-4-enoic acid (CID 54283446) is (2R)-2-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,3,4-trimethylhex-4-enoic acid.
What is the SMILES notation for (2R)-2-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,3,4-trimethylhex-4-enoic acid?
The canonical SMILES for (2R)-2-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,3,4-trimethylhex-4-enoic acid is CC=C(C)C(C)[C@@](C)(C(=O)O)c1c(N=C=O)c2c(c(C)c1OC)COC2=O.
What is the InChIKey of (2R)-2-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,3,4-trimethylhex-4-enoic acid?
The InChIKey is RSLCDRYHBIITED-VLFLDKFOSA-N. The full InChI is InChI=1S/C20H23NO6/c1-7-10(2)12(4)20(5,19(24)25)15-16(21-9-22)14-13(8-27-18(14)23)11(3)17(15)26-6/h7,12H,8H2,1-6H3,(H,24,25)/t12?,20-/m1/s1.
What are the key properties of (2R)-2-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,3,4-trimethylhex-4-enoic acid?
(2R)-2-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,3,4-trimethylhex-4-enoic acid has a molecular weight of 373.41 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-isocyanato-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,3,4-trimethylhex-4-enoic acid is sourced from PubChem (CID 54283446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).