methyl 7-[(1R,2R)-2-[(E)-but-1-enyl]-5-oxocyclopentyl]-2-chloro-3,3-bis(16O)(oxidanyl)-2-phenoxyhepta-4,5-dienoate

C23H27ClO6 — CID 88518655

IUPACmethyl 7-[(1R,2R)-2-[(E)-but-1-enyl]-5-oxocyclopentyl]-2-chloro-3,3-bis(16O)(oxidanyl)-2-phenoxyhepta-4,5-dienoate
SMILESCC/C=C/[C@H]1CCC(=O)[C@@H]1CC=C=CC([16OH])([16OH])C(Cl)(Oc1ccccc1)C(=O)OC
InChIInChI=1S/C23H27ClO6/c1-3-4-10-17-14-15-20(25)19(17)13-8-9-16-22(27,28)23(24,21(26)29-2)30-18-11-6-5-7-12-18/h4-8,10-12,16-17,19,27-28H,3,13-15H2,1-2H3/b10-4+/t9?,17-,19+,23?/m0/s1/i27+0,28+0
InChIKeyDATLREKCFGYRDB-YZLWHODXSA-N
MW434.91 g/mol
LogP3.52
Rot. Bonds9

About methyl 7-[(1R,2R)-2-[(E)-but-1-enyl]-5-oxocyclopentyl]-2-chloro-3,3-bis(16O)(oxidanyl)-2-phenoxyhepta-4,5-dienoate

methyl 7-[(1R,2R)-2-[(E)-but-1-enyl]-5-oxocyclopentyl]-2-chloro-3,3-bis(16O)(oxidanyl)-2-phenoxyhepta-4,5-dienoate (PubChem CID 88518655) has the molecular formula C23H27ClO6 and a molecular weight of 434.91 g/mol. Its IUPAC name is methyl 7-[(1R,2R)-2-[(E)-but-1-enyl]-5-oxocyclopentyl]-2-chloro-3,3-bis(16O)(oxidanyl)-2-phenoxyhepta-4,5-dienoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R)-2-[(E)-but-1-enyl]-5-oxocyclopentyl]-2-chloro-3,3-bis(16O)(oxidanyl)-2-phenoxyhepta-4,5-dienoate
PubChem CID88518655
Molecular FormulaC23H27ClO6
Molecular Weight434.91 g/mol
Exact Mass434.15
IUPAC Namemethyl 7-[(1R,2R)-2-[(E)-but-1-enyl]-5-oxocyclopentyl]-2-chloro-3,3-bis(16O)(oxidanyl)-2-phenoxyhepta-4,5-dienoate
SMILESCC/C=C/[C@H]1CCC(=O)[C@@H]1CC=C=CC([16OH])([16OH])C(Cl)(Oc1ccccc1)C(=O)OC
InChIInChI=1S/C23H27ClO6/c1-3-4-10-17-14-15-20(25)19(17)13-8-9-16-22(27,28)23(24,21(26)29-2)30-18-11-6-5-7-12-18/h4-8,10-12,16-17,19,27-28H,3,13-15H2,1-2H3/b10-4+/t9?,17-,19+,23?/m0/s1/i27+0,28+0
InChIKeyDATLREKCFGYRDB-YZLWHODXSA-N
XLogP3.52
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.91
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 7-[(1R,2R)-2-[(E)-but-1-enyl]-5-oxocyclopentyl]-2-chloro-3,3-bis(16O)(oxidanyl)-2-phenoxyhepta-4,5-dienoate with MolForge

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Related Compounds

methyl 7-[(1R,2R)-2-[(E)-but-1-enyl]-5-oxocyclopentyl]-2-methyl-3,3-bis(oxan-2-yloxy)-2-phenoxyhepta-4,5-dienoate
CID 88603178
2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[(E)-4-phenoxybut-1-enyl]cyclopentyl]hepta-4,5-dienoic acid
CID 18638381
methyl 2-bromo-7-[(1R,2R,3R)-2-[(E)-but-1-enyl]-3-methyl-5-oxocyclopentyl]-3-(16O)oxidanyl-2-phenoxyhepta-4,5-dienoate
CID 88518585
methyl 7-[(1R,2R,5S)-2-[(E)-but-1-enyl]-5-hydroxycyclopentyl]-2-methyl-3,3-bis(oxan-2-yloxy)-2-phenoxyhepta-4,5-dienoate
CID 88637155
methyl 2-hydroxy-7-[(1R,2R)-2-[(E)-4-(3-methylphenoxy)but-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate
CID 88680782
methyl 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoate
CID 88602941
methyl 7-[(1R,2R,3R)-3-ethyl-5-oxo-2-[(E)-4-phenoxybut-1-enyl]cyclopentyl]-2-hydroxyhepta-4,5-dienoate
CID 88518648
methyl 6-[(1R,2R)-2-(4-hydroxy-4-methylocta-1,5-dienyl)-5-oxocyclopentyl]hexanoate
CID 57305704
(2R)-3-[(E)-but-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-one;pentane
CID 142894478
methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(4S)-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 57226426
methyl 2-chloro-2-phenoxypropanoate
CID 21294963
7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid
CID 18603616

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R)-2-[(E)-but-1-enyl]-5-oxocyclopentyl]-2-chloro-3,3-bis(16O)(oxidanyl)-2-phenoxyhepta-4,5-dienoate?
The IUPAC name of methyl 7-[(1R,2R)-2-[(E)-but-1-enyl]-5-oxocyclopentyl]-2-chloro-3,3-bis(16O)(oxidanyl)-2-phenoxyhepta-4,5-dienoate (CID 88518655) is methyl 7-[(1R,2R)-2-[(E)-but-1-enyl]-5-oxocyclopentyl]-2-chloro-3,3-bis(16O)(oxidanyl)-2-phenoxyhepta-4,5-dienoate.
What is the SMILES notation for methyl 7-[(1R,2R)-2-[(E)-but-1-enyl]-5-oxocyclopentyl]-2-chloro-3,3-bis(16O)(oxidanyl)-2-phenoxyhepta-4,5-dienoate?
The canonical SMILES for methyl 7-[(1R,2R)-2-[(E)-but-1-enyl]-5-oxocyclopentyl]-2-chloro-3,3-bis(16O)(oxidanyl)-2-phenoxyhepta-4,5-dienoate is CC/C=C/[C@H]1CCC(=O)[C@@H]1CC=C=CC([16OH])([16OH])C(Cl)(Oc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 7-[(1R,2R)-2-[(E)-but-1-enyl]-5-oxocyclopentyl]-2-chloro-3,3-bis(16O)(oxidanyl)-2-phenoxyhepta-4,5-dienoate?
The InChIKey is DATLREKCFGYRDB-YZLWHODXSA-N. The full InChI is InChI=1S/C23H27ClO6/c1-3-4-10-17-14-15-20(25)19(17)13-8-9-16-22(27,28)23(24,21(26)29-2)30-18-11-6-5-7-12-18/h4-8,10-12,16-17,19,27-28H,3,13-15H2,1-2H3/b10-4+/t9?,17-,19+,23?/m0/s1/i27+0,28+0.
What are the key properties of methyl 7-[(1R,2R)-2-[(E)-but-1-enyl]-5-oxocyclopentyl]-2-chloro-3,3-bis(16O)(oxidanyl)-2-phenoxyhepta-4,5-dienoate?
methyl 7-[(1R,2R)-2-[(E)-but-1-enyl]-5-oxocyclopentyl]-2-chloro-3,3-bis(16O)(oxidanyl)-2-phenoxyhepta-4,5-dienoate has a molecular weight of 434.91 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R)-2-[(E)-but-1-enyl]-5-oxocyclopentyl]-2-chloro-3,3-bis(16O)(oxidanyl)-2-phenoxyhepta-4,5-dienoate is sourced from PubChem (CID 88518655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).