2-hydroxypropyl 10-bromo-8-methoxy-3-methyl-5-oxo-2,3,6,6a-tetrahydro-1H-indeno[4,3a-b][1]benzofuran-11-carboxylate

C21H23BrO6 — CID 18719919

IUPAC2-hydroxypropyl 10-bromo-8-methoxy-3-methyl-5-oxo-2,3,6,6a-tetrahydro-1H-indeno[4,3a-b][1]benzofuran-11-carboxylate
SMILESCOc1cc(Br)c(C(=O)OCC(C)O)c2c1OC1CC(=O)C=C3C(C)CCC321
InChIInChI=1S/C21H23BrO6/c1-10-4-5-21-13(10)6-12(24)7-16(21)28-19-15(26-3)8-14(22)17(18(19)21)20(25)27-9-11(2)23/h6,8,10-11,16,23H,4-5,7,9H2,1-3H3
InChIKeyHCXZCTWNBTVZHR-UHFFFAOYSA-N
MW451.31 g/mol
LogP3.32
Rot. Bonds4

About 2-hydroxypropyl 10-bromo-8-methoxy-3-methyl-5-oxo-2,3,6,6a-tetrahydro-1H-indeno[4,3a-b][1]benzofuran-11-carboxylate

2-hydroxypropyl 10-bromo-8-methoxy-3-methyl-5-oxo-2,3,6,6a-tetrahydro-1H-indeno[4,3a-b][1]benzofuran-11-carboxylate (PubChem CID 18719919) has the molecular formula C21H23BrO6 and a molecular weight of 451.31 g/mol. Its IUPAC name is 2-hydroxypropyl 10-bromo-8-methoxy-3-methyl-5-oxo-2,3,6,6a-tetrahydro-1H-indeno[4,3a-b][1]benzofuran-11-carboxylate.

Molecular Properties

Compound Name2-hydroxypropyl 10-bromo-8-methoxy-3-methyl-5-oxo-2,3,6,6a-tetrahydro-1H-indeno[4,3a-b][1]benzofuran-11-carboxylate
PubChem CID18719919
Molecular FormulaC21H23BrO6
Molecular Weight451.31 g/mol
Exact Mass450.07
IUPAC Name2-hydroxypropyl 10-bromo-8-methoxy-3-methyl-5-oxo-2,3,6,6a-tetrahydro-1H-indeno[4,3a-b][1]benzofuran-11-carboxylate
SMILESCOc1cc(Br)c(C(=O)OCC(C)O)c2c1OC1CC(=O)C=C3C(C)CCC321
InChIInChI=1S/C21H23BrO6/c1-10-4-5-21-13(10)6-12(24)7-16(21)28-19-15(26-3)8-14(22)17(18(19)21)20(25)27-9-11(2)23/h6,8,10-11,16,23H,4-5,7,9H2,1-3H3
InChIKeyHCXZCTWNBTVZHR-UHFFFAOYSA-N
XLogP3.32
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-hydroxypropyl 10-bromo-8-methoxy-3-methyl-5-oxo-2,3,6,6a-tetrahydro-1H-indeno[4,3a-b][1]benzofuran-11-carboxylate with MolForge

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Related Compounds

2-hydroxypropyl 8-methoxy-3-methyl-5-oxo-1,2,6,6a-tetrahydro-[1]benzofuro[3,2-d]indole-11-carboxylate
CID 18719928
(1R,5R,12R)-7-bromo-9-methoxy-14-oxo-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-5-carboxamide
CID 101222571
ethane;methyl (7aS,12bR)-11-bromo-9-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline-7-carboxylate
CID 143822058
(4R,4aR,6S,7aR,12bS)-11-bromo-3-(cyclopropylmethyl)-9-methoxy-6-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70547914
(12S,14R)-4-(2-amino-2-oxoethyl)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-olate
CID 25007383
(1S,12R)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-triene-5,14-dione
CID 639476
(4R,4aR,5R,6S,12bS)-11-bromo-3-(cyclopropylmethyl)-9-methoxy-5,6-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 173439108
1-O-ethyl 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 19812168
1-[1-(6-bromo-3,4-dimethoxy-2-methylphenyl)cyclopropyl]ethanamine
CID 117499649
propan-2-yl 7-bromo-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-4-carboxylate
CID 71209874
7-bromo-9-methoxy-14-oxo-11-oxoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-4-carboxamide
CID 163527869
[(1R,3S,12R,16R)-9-bromo-8-methoxy-14-methoxyimino-16-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol
CID 91243462

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl 10-bromo-8-methoxy-3-methyl-5-oxo-2,3,6,6a-tetrahydro-1H-indeno[4,3a-b][1]benzofuran-11-carboxylate?
The IUPAC name of 2-hydroxypropyl 10-bromo-8-methoxy-3-methyl-5-oxo-2,3,6,6a-tetrahydro-1H-indeno[4,3a-b][1]benzofuran-11-carboxylate (CID 18719919) is 2-hydroxypropyl 10-bromo-8-methoxy-3-methyl-5-oxo-2,3,6,6a-tetrahydro-1H-indeno[4,3a-b][1]benzofuran-11-carboxylate.
What is the SMILES notation for 2-hydroxypropyl 10-bromo-8-methoxy-3-methyl-5-oxo-2,3,6,6a-tetrahydro-1H-indeno[4,3a-b][1]benzofuran-11-carboxylate?
The canonical SMILES for 2-hydroxypropyl 10-bromo-8-methoxy-3-methyl-5-oxo-2,3,6,6a-tetrahydro-1H-indeno[4,3a-b][1]benzofuran-11-carboxylate is COc1cc(Br)c(C(=O)OCC(C)O)c2c1OC1CC(=O)C=C3C(C)CCC321.
What is the InChIKey of 2-hydroxypropyl 10-bromo-8-methoxy-3-methyl-5-oxo-2,3,6,6a-tetrahydro-1H-indeno[4,3a-b][1]benzofuran-11-carboxylate?
The InChIKey is HCXZCTWNBTVZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrO6/c1-10-4-5-21-13(10)6-12(24)7-16(21)28-19-15(26-3)8-14(22)17(18(19)21)20(25)27-9-11(2)23/h6,8,10-11,16,23H,4-5,7,9H2,1-3H3.
What are the key properties of 2-hydroxypropyl 10-bromo-8-methoxy-3-methyl-5-oxo-2,3,6,6a-tetrahydro-1H-indeno[4,3a-b][1]benzofuran-11-carboxylate?
2-hydroxypropyl 10-bromo-8-methoxy-3-methyl-5-oxo-2,3,6,6a-tetrahydro-1H-indeno[4,3a-b][1]benzofuran-11-carboxylate has a molecular weight of 451.31 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl 10-bromo-8-methoxy-3-methyl-5-oxo-2,3,6,6a-tetrahydro-1H-indeno[4,3a-b][1]benzofuran-11-carboxylate is sourced from PubChem (CID 18719919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).