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

C19H21BrO4 — CID 142381982

IUPACbromomethane;(2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC=CC1CC2OC1[C@H]1C(=O)C(c3ccccc3OC)C(=O)[C@@H]21.CBr
InChIInChI=1S/C18H18O4.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/h3-7,9,12-15,18H,1,8H2,2H3;1H3/t9?,12?,13?,14-,15+,18?;/m0./s1
InChIKeyZJCZJTZDJYVANV-INJTXXBDSA-N
MW393.28 g/mol
LogP3.15
Rot. Bonds3

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

bromomethane;(2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 142381982) has the molecular formula C19H21BrO4 and a molecular weight of 393.28 g/mol. Its IUPAC name is bromomethane;(2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Namebromomethane;(2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID142381982
Molecular FormulaC19H21BrO4
Molecular Weight393.28 g/mol
Exact Mass392.06
IUPAC Namebromomethane;(2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC=CC1CC2OC1[C@H]1C(=O)C(c3ccccc3OC)C(=O)[C@@H]21.CBr
InChIInChI=1S/C18H18O4.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/h3-7,9,12-15,18H,1,8H2,2H3;1H3/t9?,12?,13?,14-,15+,18?;/m0./s1
InChIKeyZJCZJTZDJYVANV-INJTXXBDSA-N
XLogP3.15
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 ≤ 53.15
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,6R,7S)-4-[2,6-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 69879974
4-(4-Bromo-2-fluoro-6-methoxy-phenyl)-10-oxa-tricyclo[5.2.1.0-2,6-]decane-3,5-dione
CID 117721609
(1S,7R)-4-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 117723350
(1S,2R,6S,7R)-4-[2-ethyl-5-(2-fluorophenoxy)phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123178907
(1S,2R,6S,7R)-4-[4-(4-fluorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123421357
(1S,2R,6S,7R)-4-[4-(2-fluorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123538567
(1S,2R,6S,7R)-4-[2-ethyl-5-(4-fluorophenoxy)phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123551515
(1S,2R,6S,7R)-4-[4-(2,4-difluorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123594432
(1S,2R,6S,7R)-4-[4-(2,5-difluorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123634555
(1S,2R,6S,7R,8S)-8-[2-(trifluoromethoxy)phenyl]-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123705550
(1R,2S,6R,7S)-4-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123762256
(1S,2R,6S,7R)-4-[4-(2,3-difluorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123974431

Frequently Asked Questions

What is the IUPAC name of bromomethane;(2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of bromomethane;(2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 142381982) is bromomethane;(2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for bromomethane;(2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for bromomethane;(2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is C=CC1CC2OC1[C@H]1C(=O)C(c3ccccc3OC)C(=O)[C@@H]21.CBr.
What is the InChIKey of bromomethane;(2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is ZJCZJTZDJYVANV-INJTXXBDSA-N. The full InChI is InChI=1S/C18H18O4.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/h3-7,9,12-15,18H,1,8H2,2H3;1H3/t9?,12?,13?,14-,15+,18?;/m0./s1.
What are the key properties of bromomethane;(2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
bromomethane;(2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 393.28 g/mol, XLogP of 3.15, 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-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 142381982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).