methyl (3S,4S,4aS,8aS)-4-[(E)-2-(4-bromophenyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydrochromene-3-carboxylate

C19H21BrO4 — CID 72697536

IUPACmethyl (3S,4S,4aS,8aS)-4-[(E)-2-(4-bromophenyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydrochromene-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)O[C@H]2CCCC[C@H]2[C@@H]1/C=C/c1ccc(Br)cc1
InChIInChI=1S/C19H21BrO4/c1-23-18(21)17-15(11-8-12-6-9-13(20)10-7-12)14-4-2-3-5-16(14)24-19(17)22/h6-11,14-17H,2-5H2,1H3/b11-8+/t14-,15-,16-,17-/m0/s1
InChIKeyYNBYELNXSZRVJD-BKMSRMEISA-N
MW393.28 g/mol
LogP3.98
Rot. Bonds3

About methyl (3S,4S,4aS,8aS)-4-[(E)-2-(4-bromophenyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydrochromene-3-carboxylate

methyl (3S,4S,4aS,8aS)-4-[(E)-2-(4-bromophenyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydrochromene-3-carboxylate (PubChem CID 72697536) has the molecular formula C19H21BrO4 and a molecular weight of 393.28 g/mol. Its IUPAC name is methyl (3S,4S,4aS,8aS)-4-[(E)-2-(4-bromophenyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S,4aS,8aS)-4-[(E)-2-(4-bromophenyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydrochromene-3-carboxylate
PubChem CID72697536
Molecular FormulaC19H21BrO4
Molecular Weight393.28 g/mol
Exact Mass392.06
IUPAC Namemethyl (3S,4S,4aS,8aS)-4-[(E)-2-(4-bromophenyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydrochromene-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)O[C@H]2CCCC[C@H]2[C@@H]1/C=C/c1ccc(Br)cc1
InChIInChI=1S/C19H21BrO4/c1-23-18(21)17-15(11-8-12-6-9-13(20)10-7-12)14-4-2-3-5-16(14)24-19(17)22/h6-11,14-17H,2-5H2,1H3/b11-8+/t14-,15-,16-,17-/m0/s1
InChIKeyYNBYELNXSZRVJD-BKMSRMEISA-N
XLogP3.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3S,4S,4aS,8aS)-4-[(E)-2-(4-bromophenyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydrochromene-3-carboxylate with MolForge

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Related Compounds

3-(4-Bromo-phenyl)-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 23449975
Diethyl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 2868280
Dipropan-2-yl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 3129709
11-(4-Bromophenyl)-3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione
CID 3578494
dimethyl 2-[(E)-1,3-bis(4-bromophenyl)prop-2-enyl]propanedioate
CID 101049117
Ethyl 4-(4-bromophenyl)-6-r-phenyl-2-oxocyclohex-3-ene-1-t-carboxylate
CID 2307993
Trimethyl 2-(4-bromophenyl)-3-methylbutane-1,1,3-tricarboxylate
CID 12171637
dimethyl 2-[(E,1S)-1,3-bis(4-bromophenyl)prop-2-enyl]propanedioate
CID 100945465
Dipropan-2-yl 2-[2-(4-bromophenyl)pent-4-enyl]propanedioate
CID 101524350
Methyl 1-(4-bromophenyl)-4-methyl-3,5-dioxo-2-oxaspiro[5.5]undecane-4-carboxylate
CID 129750162
Ethyl 2-[5-(4-bromophenyl)-1-oxo-2-oxaspiro-[5.5]undec-3-en-3-yl]-2-ethylbutanoate
CID 129767156
[(3R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
CID 134835764

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,4aS,8aS)-4-[(E)-2-(4-bromophenyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydrochromene-3-carboxylate?
The IUPAC name of methyl (3S,4S,4aS,8aS)-4-[(E)-2-(4-bromophenyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydrochromene-3-carboxylate (CID 72697536) is methyl (3S,4S,4aS,8aS)-4-[(E)-2-(4-bromophenyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydrochromene-3-carboxylate.
What is the SMILES notation for methyl (3S,4S,4aS,8aS)-4-[(E)-2-(4-bromophenyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydrochromene-3-carboxylate?
The canonical SMILES for methyl (3S,4S,4aS,8aS)-4-[(E)-2-(4-bromophenyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydrochromene-3-carboxylate is COC(=O)[C@H]1C(=O)O[C@H]2CCCC[C@H]2[C@@H]1/C=C/c1ccc(Br)cc1.
What is the InChIKey of methyl (3S,4S,4aS,8aS)-4-[(E)-2-(4-bromophenyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydrochromene-3-carboxylate?
The InChIKey is YNBYELNXSZRVJD-BKMSRMEISA-N. The full InChI is InChI=1S/C19H21BrO4/c1-23-18(21)17-15(11-8-12-6-9-13(20)10-7-12)14-4-2-3-5-16(14)24-19(17)22/h6-11,14-17H,2-5H2,1H3/b11-8+/t14-,15-,16-,17-/m0/s1.
What are the key properties of methyl (3S,4S,4aS,8aS)-4-[(E)-2-(4-bromophenyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydrochromene-3-carboxylate?
methyl (3S,4S,4aS,8aS)-4-[(E)-2-(4-bromophenyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydrochromene-3-carboxylate has a molecular weight of 393.28 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S,4aS,8aS)-4-[(E)-2-(4-bromophenyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydrochromene-3-carboxylate is sourced from PubChem (CID 72697536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).