methyl 7-[(1R,2R,3R)-2-[(3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate

C33H45ClO9 — CID 54328157

IUPACmethyl 7-[(1R,2R,3R)-2-[(3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate
SMILESCOC(=O)CCCCC(=O)C[C@H]1C(=O)C[C@@H](OC2CCCCO2)[C@@H]1C=C[C@H](COc1cccc(Cl)c1)OC1CCCCO1
InChIInChI=1S/C33H45ClO9/c1-38-31(37)12-3-2-10-24(35)20-28-27(30(21-29(28)36)43-33-14-5-7-18-40-33)16-15-26(42-32-13-4-6-17-39-32)22-41-25-11-8-9-23(34)19-25/h8-9,11,15-16,19,26-28,30,32-33H,2-7,10,12-14,17-18,20-22H2,1H3/t26-,27-,28-,30-,32?,33?/m1/s1
InChIKeySWKUQOXJOKHEHS-DTFVSJLKSA-N
MW621.17 g/mol
LogP6.00
Rot. Bonds16

About methyl 7-[(1R,2R,3R)-2-[(3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate

methyl 7-[(1R,2R,3R)-2-[(3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate (PubChem CID 54328157) has the molecular formula C33H45ClO9 and a molecular weight of 621.17 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R)-2-[(3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R)-2-[(3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate
PubChem CID54328157
Molecular FormulaC33H45ClO9
Molecular Weight621.17 g/mol
Exact Mass620.28
IUPAC Namemethyl 7-[(1R,2R,3R)-2-[(3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate
SMILESCOC(=O)CCCCC(=O)C[C@H]1C(=O)C[C@@H](OC2CCCCO2)[C@@H]1C=C[C@H](COc1cccc(Cl)c1)OC1CCCCO1
InChIInChI=1S/C33H45ClO9/c1-38-31(37)12-3-2-10-24(35)20-28-27(30(21-29(28)36)43-33-14-5-7-18-40-33)16-15-26(42-32-13-4-6-17-39-32)22-41-25-11-8-9-23(34)19-25/h8-9,11,15-16,19,26-28,30,32-33H,2-7,10,12-14,17-18,20-22H2,1H3/t26-,27-,28-,30-,32?,33?/m1/s1
InChIKeySWKUQOXJOKHEHS-DTFVSJLKSA-N
XLogP6.00
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.17
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2R,3R)-2-[(3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate
CID 57167631
methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate
CID 70530789
methyl 2-[[7-[(1R,2R,3R)-2-[(3R,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoyl]amino]acetate
CID 57264734
7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoic acid
CID 56627510
(Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]-N,N-dimethylhept-5-enamide
CID 70522095
(2E,5Z)-7-[(1R,2R,3R)-2-[(E,3R)-4-(4-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhepta-2,5-dienamide
CID 13150720
7-[(1R,2R)-2-[(E)-4-(4-methylphenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid
CID 88643364
methyl 7-[(1R,2R,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
CID 70627792
methyl (Z)-7-[(1R,2S,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
CID 70628190
(1S,2S,3R,4R)-3-[(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclohexan-1-ol
CID 10604440
methyl 7-[(1R,2R,3R)-2-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-3-hydroxyheptanoate
CID 13055586
9-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]non-7-enoic acid
CID 70390232

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R)-2-[(3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R)-2-[(3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate (CID 54328157) is methyl 7-[(1R,2R,3R)-2-[(3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R)-2-[(3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R)-2-[(3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate is COC(=O)CCCCC(=O)C[C@H]1C(=O)C[C@@H](OC2CCCCO2)[C@@H]1C=C[C@H](COc1cccc(Cl)c1)OC1CCCCO1.
What is the InChIKey of methyl 7-[(1R,2R,3R)-2-[(3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate?
The InChIKey is SWKUQOXJOKHEHS-DTFVSJLKSA-N. The full InChI is InChI=1S/C33H45ClO9/c1-38-31(37)12-3-2-10-24(35)20-28-27(30(21-29(28)36)43-33-14-5-7-18-40-33)16-15-26(42-32-13-4-6-17-39-32)22-41-25-11-8-9-23(34)19-25/h8-9,11,15-16,19,26-28,30,32-33H,2-7,10,12-14,17-18,20-22H2,1H3/t26-,27-,28-,30-,32?,33?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R)-2-[(3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate?
methyl 7-[(1R,2R,3R)-2-[(3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate has a molecular weight of 621.17 g/mol, XLogP of 6.00, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R)-2-[(3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate is sourced from PubChem (CID 54328157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).