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

C15H15BrO3 — CID 23392399

IUPAC3a-[(3-bromo-4-hydroxyphenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC2COC(=O)C2(Cc2ccc(O)c(Br)c2)C1
InChIInChI=1S/C15H15BrO3/c1-9-4-11-8-19-14(18)15(11,6-9)7-10-2-3-13(17)12(16)5-10/h2-3,5,11,17H,1,4,6-8H2
InChIKeyQDSVQRLSMGKERL-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.21
Rot. Bonds2

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

3a-[(3-bromo-4-hydroxyphenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (PubChem CID 23392399) has the molecular formula C15H15BrO3 and a molecular weight of 323.19 g/mol. Its IUPAC name is 3a-[(3-bromo-4-hydroxyphenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name3a-[(3-bromo-4-hydroxyphenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
PubChem CID23392399
Molecular FormulaC15H15BrO3
Molecular Weight323.19 g/mol
Exact Mass322.02
IUPAC Name3a-[(3-bromo-4-hydroxyphenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC2COC(=O)C2(Cc2ccc(O)c(Br)c2)C1
InChIInChI=1S/C15H15BrO3/c1-9-4-11-8-19-14(18)15(11,6-9)7-10-2-3-13(17)12(16)5-10/h2-3,5,11,17H,1,4,6-8H2
InChIKeyQDSVQRLSMGKERL-UHFFFAOYSA-N
XLogP3.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3a-[[3-(bromomethyl)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392400
3a-benzyl-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392438
3a-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 142038162
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
1-(4-bromophenyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]thiourea
CID 142038015
3a-[(4-methoxyphenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392225
2-(3-fluoro-4-hydroxyphenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide
CID 23392262
3a-[[3-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 142038273
3a-[[3-bromo-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 142038336
ethyl 6-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]naphthalene-2-carboxylate
CID 23392492
ethyl 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoate
CID 23392491

Frequently Asked Questions

What is the IUPAC name of 3a-[(3-bromo-4-hydroxyphenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The IUPAC name of 3a-[(3-bromo-4-hydroxyphenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (CID 23392399) is 3a-[(3-bromo-4-hydroxyphenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for 3a-[(3-bromo-4-hydroxyphenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The canonical SMILES for 3a-[(3-bromo-4-hydroxyphenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is C=C1CC2COC(=O)C2(Cc2ccc(O)c(Br)c2)C1.
What is the InChIKey of 3a-[(3-bromo-4-hydroxyphenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The InChIKey is QDSVQRLSMGKERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO3/c1-9-4-11-8-19-14(18)15(11,6-9)7-10-2-3-13(17)12(16)5-10/h2-3,5,11,17H,1,4,6-8H2.
What are the key properties of 3a-[(3-bromo-4-hydroxyphenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
3a-[(3-bromo-4-hydroxyphenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one has a molecular weight of 323.19 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-[(3-bromo-4-hydroxyphenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 23392399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).