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

C18H19BrO4 — CID 142381984

IUPAC(2R,6S)-4-(4-bromo-2-methoxyphenyl)-8-ethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCC1CC2OC1[C@H]1C(=O)C(c3ccc(Br)cc3OC)C(=O)[C@@H]21
InChIInChI=1S/C18H19BrO4/c1-3-8-6-12-14-15(18(8)23-12)17(21)13(16(14)20)10-5-4-9(19)7-11(10)22-2/h4-5,7-8,12-15,18H,3,6H2,1-2H3/t8?,12?,13?,14-,15+,18?/m0/s1
InChIKeyOEVABGKJZOZCMF-HOEQOXERSA-N
MW379.25 g/mol
LogP3.12
Rot. Bonds3

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

(2R,6S)-4-(4-bromo-2-methoxyphenyl)-8-ethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 142381984) has the molecular formula C18H19BrO4 and a molecular weight of 379.25 g/mol. Its IUPAC name is (2R,6S)-4-(4-bromo-2-methoxyphenyl)-8-ethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(2R,6S)-4-(4-bromo-2-methoxyphenyl)-8-ethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID142381984
Molecular FormulaC18H19BrO4
Molecular Weight379.25 g/mol
Exact Mass378.05
IUPAC Name(2R,6S)-4-(4-bromo-2-methoxyphenyl)-8-ethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCC1CC2OC1[C@H]1C(=O)C(c3ccc(Br)cc3OC)C(=O)[C@@H]21
InChIInChI=1S/C18H19BrO4/c1-3-8-6-12-14-15(18(8)23-12)17(21)13(16(14)20)10-5-4-9(19)7-11(10)22-2/h4-5,7-8,12-15,18H,3,6H2,1-2H3/t8?,12?,13?,14-,15+,18?/m0/s1
InChIKeyOEVABGKJZOZCMF-HOEQOXERSA-N
XLogP3.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
bromomethane;(2R,6S)-8-ethyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 142382005
(1S,2R,6S,7R,8R)-8-(hydroxymethyl)-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 146552383
bromomethane;(2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 142381982
(2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 135170401
(2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 142381983
cis-(1S,3S)-3-(4-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropan-1-amine
CID 178198119
4-bromo-2-methoxy-N-(2-propylcyclopropyl)benzamide
CID 113246081
N-[[2-(5-bromo-2-methoxyphenyl)cyclopropyl]methyl]propan-1-amine
CID 62708175
(4R)-4-(4-bromo-2-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188093
(1R,2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 142381985
1-(5-bromo-2-methoxyphenyl)-3-ethylpiperazine-2,5-dione
CID 64966626

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-(4-bromo-2-methoxyphenyl)-8-ethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (2R,6S)-4-(4-bromo-2-methoxyphenyl)-8-ethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 142381984) is (2R,6S)-4-(4-bromo-2-methoxyphenyl)-8-ethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (2R,6S)-4-(4-bromo-2-methoxyphenyl)-8-ethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (2R,6S)-4-(4-bromo-2-methoxyphenyl)-8-ethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is CCC1CC2OC1[C@H]1C(=O)C(c3ccc(Br)cc3OC)C(=O)[C@@H]21.
What is the InChIKey of (2R,6S)-4-(4-bromo-2-methoxyphenyl)-8-ethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is OEVABGKJZOZCMF-HOEQOXERSA-N. The full InChI is InChI=1S/C18H19BrO4/c1-3-8-6-12-14-15(18(8)23-12)17(21)13(16(14)20)10-5-4-9(19)7-11(10)22-2/h4-5,7-8,12-15,18H,3,6H2,1-2H3/t8?,12?,13?,14-,15+,18?/m0/s1.
What are the key properties of (2R,6S)-4-(4-bromo-2-methoxyphenyl)-8-ethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(2R,6S)-4-(4-bromo-2-methoxyphenyl)-8-ethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 379.25 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-(4-bromo-2-methoxyphenyl)-8-ethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 142381984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).