bromomethane;(2R,6S)-8-ethyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C19H23BrO4 — CID 142382005

IUPACbromomethane;(2R,6S)-8-ethyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCBr.CCC1CC2OC1[C@H]1C(=O)C(c3ccccc3OC)C(=O)[C@@H]21
InChIInChI=1S/C18H20O4.CH3Br/c1-3-9-8-12-14-15(18(9)22-12)17(20)13(16(14)19)10-6-4-5-7-11(10)21-2;1-2/h4-7,9,12-15,18H,3,8H2,1-2H3;1H3/t9?,12?,13?,14-,15+,18?;/m0./s1
InChIKeyZEABAKYQNZDQPN-INJTXXBDSA-N
MW395.29 g/mol
LogP3.37
Rot. Bonds3

About bromomethane;(2R,6S)-8-ethyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

bromomethane;(2R,6S)-8-ethyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 142382005) has the molecular formula C19H23BrO4 and a molecular weight of 395.29 g/mol. Its IUPAC name is bromomethane;(2R,6S)-8-ethyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Namebromomethane;(2R,6S)-8-ethyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID142382005
Molecular FormulaC19H23BrO4
Molecular Weight395.29 g/mol
Exact Mass394.08
IUPAC Namebromomethane;(2R,6S)-8-ethyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCBr.CCC1CC2OC1[C@H]1C(=O)C(c3ccccc3OC)C(=O)[C@@H]21
InChIInChI=1S/C18H20O4.CH3Br/c1-3-9-8-12-14-15(18(9)22-12)17(20)13(16(14)19)10-6-4-5-7-11(10)21-2;1-2/h4-7,9,12-15,18H,3,8H2,1-2H3;1H3/t9?,12?,13?,14-,15+,18?;/m0./s1
InChIKeyZEABAKYQNZDQPN-INJTXXBDSA-N
XLogP3.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bromomethane;(2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 142381982
(2R,6S,8S)-8-ethyl-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 142381988
(2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 142381983
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Frequently Asked Questions

What is the IUPAC name of bromomethane;(2R,6S)-8-ethyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of bromomethane;(2R,6S)-8-ethyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 142382005) is bromomethane;(2R,6S)-8-ethyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for bromomethane;(2R,6S)-8-ethyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for bromomethane;(2R,6S)-8-ethyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is CBr.CCC1CC2OC1[C@H]1C(=O)C(c3ccccc3OC)C(=O)[C@@H]21.
What is the InChIKey of bromomethane;(2R,6S)-8-ethyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is ZEABAKYQNZDQPN-INJTXXBDSA-N. The full InChI is InChI=1S/C18H20O4.CH3Br/c1-3-9-8-12-14-15(18(9)22-12)17(20)13(16(14)19)10-6-4-5-7-11(10)21-2;1-2/h4-7,9,12-15,18H,3,8H2,1-2H3;1H3/t9?,12?,13?,14-,15+,18?;/m0./s1.
What are the key properties of bromomethane;(2R,6S)-8-ethyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
bromomethane;(2R,6S)-8-ethyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 395.29 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;(2R,6S)-8-ethyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 142382005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).