[2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C19H25BrO5 — CID 7675142

IUPAC[2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C19H25BrO5/c1-12(2)15-7-4-13(3)10-16(15)25-19(22)11-23-18(21)9-6-14-5-8-17(20)24-14/h5-6,8-9,12-13,15-16H,4,7,10-11H2,1-3H3/b9-6+/t13-,15-,16-/m1/s1
InChIKeyFYOSXYPMNZEHJT-ABGBKTSJSA-N
MW413.31 g/mol
LogP4.60
Rot. Bonds6

About [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

[2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 7675142) has the molecular formula C19H25BrO5 and a molecular weight of 413.31 g/mol. Its IUPAC name is [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID7675142
Molecular FormulaC19H25BrO5
Molecular Weight413.31 g/mol
Exact Mass412.09
IUPAC Name[2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C19H25BrO5/c1-12(2)15-7-4-13(3)10-16(15)25-19(22)11-23-18(21)9-6-14-5-8-17(20)24-14/h5-6,8-9,12-13,15-16H,4,7,10-11H2,1-3H3/b9-6+/t13-,15-,16-/m1/s1
InChIKeyFYOSXYPMNZEHJT-ABGBKTSJSA-N
XLogP4.60
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 7675142) is [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)/C=C/c1ccc(Br)o1.
What is the InChIKey of [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is FYOSXYPMNZEHJT-ABGBKTSJSA-N. The full InChI is InChI=1S/C19H25BrO5/c1-12(2)15-7-4-13(3)10-16(15)25-19(22)11-23-18(21)9-6-14-5-8-17(20)24-14/h5-6,8-9,12-13,15-16H,4,7,10-11H2,1-3H3/b9-6+/t13-,15-,16-/m1/s1.
What are the key properties of [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
[2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 413.31 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 7675142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).