methyl 7-[3-[(2-bromophenyl)methoxy]-2-formyl-5-hydroxycyclopentyl]hept-2-enoate

C21H27BrO5 — CID 54569942

IUPACmethyl 7-[3-[(2-bromophenyl)methoxy]-2-formyl-5-hydroxycyclopentyl]hept-2-enoate
SMILESCOC(=O)C=CCCCCC1C(O)CC(OCc2ccccc2Br)C1C=O
InChIInChI=1S/C21H27BrO5/c1-26-21(25)11-5-3-2-4-9-16-17(13-23)20(12-19(16)24)27-14-15-8-6-7-10-18(15)22/h5-8,10-11,13,16-17,19-20,24H,2-4,9,12,14H2,1H3
InChIKeyZWNPKGJZSCJQIB-UHFFFAOYSA-N
MW439.35 g/mol
LogP3.82
Rot. Bonds10

About methyl 7-[3-[(2-bromophenyl)methoxy]-2-formyl-5-hydroxycyclopentyl]hept-2-enoate

methyl 7-[3-[(2-bromophenyl)methoxy]-2-formyl-5-hydroxycyclopentyl]hept-2-enoate (PubChem CID 54569942) has the molecular formula C21H27BrO5 and a molecular weight of 439.35 g/mol. Its IUPAC name is methyl 7-[3-[(2-bromophenyl)methoxy]-2-formyl-5-hydroxycyclopentyl]hept-2-enoate.

Molecular Properties

Compound Namemethyl 7-[3-[(2-bromophenyl)methoxy]-2-formyl-5-hydroxycyclopentyl]hept-2-enoate
PubChem CID54569942
Molecular FormulaC21H27BrO5
Molecular Weight439.35 g/mol
Exact Mass438.10
IUPAC Namemethyl 7-[3-[(2-bromophenyl)methoxy]-2-formyl-5-hydroxycyclopentyl]hept-2-enoate
SMILESCOC(=O)C=CCCCCC1C(O)CC(OCc2ccccc2Br)C1C=O
InChIInChI=1S/C21H27BrO5/c1-26-21(25)11-5-3-2-4-9-16-17(13-23)20(12-19(16)24)27-14-15-8-6-7-10-18(15)22/h5-8,10-11,13,16-17,19-20,24H,2-4,9,12,14H2,1H3
InChIKeyZWNPKGJZSCJQIB-UHFFFAOYSA-N
XLogP3.82
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2-bromophenyl)methoxy]-2-methoxycyclobutan-1-ol
CID 104673747
methyl (Z)-7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-2-[(E,3R)-4-(2-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate
CID 59909479
methyl 7-[(2R,3R,5S)-2-(10,10-dimethyl-9-oxoundec-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoate
CID 57115937
methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S,5S)-3,5-dimethylnon-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-2-enoate
CID 164976587
methyl 7-[(1R,2R,3R,5S)-2-[3-(1-but-2-ynylcyclobutyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]hept-2-enoate
CID 57113570
methyl 7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]cyclopentyl]hept-5-enoate
CID 91208214
methyl 6-[bromo(triphenyl)-λ5-phosphanyl]hex-2-enoate
CID 76714897
methyl (E)-7-[3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-2-enoate
CID 20672844
methyl (E)-7-[5-[(E)-7-methoxy-7-oxohept-5-enyl]-1,2,4-trioxolan-3-yl]hept-2-enoate
CID 15140121
methyl 7-(phenylmethoxycarbonylamino)hept-2-enoate
CID 167312497
methyl (2Z,6E)-10-phenylmethoxydeca-2,6-dienoate
CID 10827220
3-[(2-bromophenyl)methoxy]-2-ethoxy-N-methylcyclobutan-1-amine
CID 104676666

Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-[(2-bromophenyl)methoxy]-2-formyl-5-hydroxycyclopentyl]hept-2-enoate?
The IUPAC name of methyl 7-[3-[(2-bromophenyl)methoxy]-2-formyl-5-hydroxycyclopentyl]hept-2-enoate (CID 54569942) is methyl 7-[3-[(2-bromophenyl)methoxy]-2-formyl-5-hydroxycyclopentyl]hept-2-enoate.
What is the SMILES notation for methyl 7-[3-[(2-bromophenyl)methoxy]-2-formyl-5-hydroxycyclopentyl]hept-2-enoate?
The canonical SMILES for methyl 7-[3-[(2-bromophenyl)methoxy]-2-formyl-5-hydroxycyclopentyl]hept-2-enoate is COC(=O)C=CCCCCC1C(O)CC(OCc2ccccc2Br)C1C=O.
What is the InChIKey of methyl 7-[3-[(2-bromophenyl)methoxy]-2-formyl-5-hydroxycyclopentyl]hept-2-enoate?
The InChIKey is ZWNPKGJZSCJQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrO5/c1-26-21(25)11-5-3-2-4-9-16-17(13-23)20(12-19(16)24)27-14-15-8-6-7-10-18(15)22/h5-8,10-11,13,16-17,19-20,24H,2-4,9,12,14H2,1H3.
What are the key properties of methyl 7-[3-[(2-bromophenyl)methoxy]-2-formyl-5-hydroxycyclopentyl]hept-2-enoate?
methyl 7-[3-[(2-bromophenyl)methoxy]-2-formyl-5-hydroxycyclopentyl]hept-2-enoate has a molecular weight of 439.35 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-[(2-bromophenyl)methoxy]-2-formyl-5-hydroxycyclopentyl]hept-2-enoate is sourced from PubChem (CID 54569942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).