3a-[[3-(bromomethyl)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

C16H17BrO2 — CID 23392400

IUPAC3a-[[3-(bromomethyl)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC2COC(=O)C2(Cc2cccc(CBr)c2)C1
InChIInChI=1S/C16H17BrO2/c1-11-5-14-10-19-15(18)16(14,7-11)8-12-3-2-4-13(6-12)9-17/h2-4,6,14H,1,5,7-10H2
InChIKeyDITUBTNZBBOTIE-UHFFFAOYSA-N
MW321.21 g/mol
LogP3.63
Rot. Bonds3

About 3a-[[3-(bromomethyl)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

3a-[[3-(bromomethyl)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (PubChem CID 23392400) has the molecular formula C16H17BrO2 and a molecular weight of 321.21 g/mol. Its IUPAC name is 3a-[[3-(bromomethyl)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name3a-[[3-(bromomethyl)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
PubChem CID23392400
Molecular FormulaC16H17BrO2
Molecular Weight321.21 g/mol
Exact Mass320.04
IUPAC Name3a-[[3-(bromomethyl)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC2COC(=O)C2(Cc2cccc(CBr)c2)C1
InChIInChI=1S/C16H17BrO2/c1-11-5-14-10-19-15(18)16(14,7-11)8-12-3-2-4-13(6-12)9-17/h2-4,6,14H,1,5,7-10H2
InChIKeyDITUBTNZBBOTIE-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3a-benzyl-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392438
3a-[(3-bromo-4-hydroxyphenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392399
3a-[[3-(3-methylbutoxy)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392211
[3-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 2,2-dimethylpropanoate
CID 23392316
3a-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 142038162
4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid
CID 18416985
2-chloro-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid
CID 23392297
3a-[[3-bromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 142038133
(3aS,6aS)-3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 59915100
ethyl 6-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]naphthalene-2-carboxylate
CID 23392492
3a-(4,4-diphenylbutyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392409
1-(4-bromophenyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]thiourea
CID 142038015

Frequently Asked Questions

What is the IUPAC name of 3a-[[3-(bromomethyl)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The IUPAC name of 3a-[[3-(bromomethyl)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (CID 23392400) is 3a-[[3-(bromomethyl)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for 3a-[[3-(bromomethyl)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The canonical SMILES for 3a-[[3-(bromomethyl)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is C=C1CC2COC(=O)C2(Cc2cccc(CBr)c2)C1.
What is the InChIKey of 3a-[[3-(bromomethyl)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The InChIKey is DITUBTNZBBOTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO2/c1-11-5-14-10-19-15(18)16(14,7-11)8-12-3-2-4-13(6-12)9-17/h2-4,6,14H,1,5,7-10H2.
What are the key properties of 3a-[[3-(bromomethyl)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
3a-[[3-(bromomethyl)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one has a molecular weight of 321.21 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-[[3-(bromomethyl)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 23392400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).