methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate

C21H34O7 — CID 13018124

IUPACmethyl 7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1[C@H](C=O)[C@@H](OC2CCCCO2)C[C@H]1OC(C)=O
InChIInChI=1S/C21H34O7/c1-15(23)27-18-13-19(28-21-11-7-8-12-26-21)17(14-22)16(18)9-5-3-4-6-10-20(24)25-2/h14,16-19,21H,3-13H2,1-2H3/t16-,17-,18+,19-,21?/m0/s1
InChIKeyHMEIVWIWTZUKAC-DAZJWRSOSA-N
MW398.50 g/mol
LogP3.18
Rot. Bonds11

About methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate

methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate (PubChem CID 13018124) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
PubChem CID13018124
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Namemethyl 7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1[C@H](C=O)[C@@H](OC2CCCCO2)C[C@H]1OC(C)=O
InChIInChI=1S/C21H34O7/c1-15(23)27-18-13-19(28-21-11-7-8-12-26-21)17(14-22)16(18)9-5-3-4-6-10-20(24)25-2/h14,16-19,21H,3-13H2,1-2H3/t16-,17-,18+,19-,21?/m0/s1
InChIKeyHMEIVWIWTZUKAC-DAZJWRSOSA-N
XLogP3.18
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate with MolForge

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Related Compounds

(3aR,4R,5R,6aS)-Hexahydro-2-oxo-5-[(tetrahydro-2H-pyran-2-yl)oxy]-2H-cyclopenta[b]furan-4-carboxaldehyde
CID 11107879
methyl 5(RS)-fluoro-7-{(1R,2R,3R,5S)-2-[3-oxo-octyl]-3,5-bistetrahydropyranyloxycyclopentyl]-6-oxoheptanoate
CID 15224615
isopropyl 9-(1R)-[(2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-(tetrahydropyranyloxy)cyclopentyl]nonanoate
CID 54274056
methyl 7-[(2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 59514687
methyl 7-[(1R,2R,3R,5S)-5-acetoxy-2-(4,4-difluoro-3-oxooctyl)-3-(2-tetrahydropyranyloxy)cyclopentyl]heptanate
CID 59644965
propan-2-yl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 67577197
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(5R)-4,4-difluoro-5-methyl-3-oxooctyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 67577203
methyl 7-[(1R,2R,3R,5R)-5-acetyloxy-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 68475735
methyl 7-[(1R,2R,3R,5S)-5-acetoxy-2-((6S)-4,4-difluoro-6-methyl-3-oxooctyl)-3-(2-tetrahydropyranyloxy)cyclopentyl]heptanate
CID 71149713
methyl 7-[(1R,2R,3R,5R)-5-acetyloxy-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 71149714
butyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
CID 71160519
butyl 7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
CID 71169222

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate (CID 13018124) is methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate is COC(=O)CCCCCC[C@H]1[C@H](C=O)[C@@H](OC2CCCCO2)C[C@H]1OC(C)=O.
What is the InChIKey of methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The InChIKey is HMEIVWIWTZUKAC-DAZJWRSOSA-N. The full InChI is InChI=1S/C21H34O7/c1-15(23)27-18-13-19(28-21-11-7-8-12-26-21)17(14-22)16(18)9-5-3-4-6-10-20(24)25-2/h14,16-19,21H,3-13H2,1-2H3/t16-,17-,18+,19-,21?/m0/s1.
What are the key properties of methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate has a molecular weight of 398.50 g/mol, XLogP of 3.18, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate is sourced from PubChem (CID 13018124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).