methyl (1S,2R,3R)-3-(1-ethoxyethoxy)-2-[8-(1-ethoxyethoxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate

C23H40O7 — CID 70605353

IUPACmethyl (1S,2R,3R)-3-(1-ethoxyethoxy)-2-[8-(1-ethoxyethoxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate
SMILESCCOC(C)OCCCCCCC=C[C@@H]1[C@H](C(=O)OC)C(=O)C[C@H]1OC(C)OCC
InChIInChI=1S/C23H40O7/c1-6-27-17(3)29-15-13-11-9-8-10-12-14-19-21(30-18(4)28-7-2)16-20(24)22(19)23(25)26-5/h12,14,17-19,21-22H,6-11,13,15-16H2,1-5H3/t17?,18?,19-,21+,22-/m0/s1
InChIKeyHIGTXEBZAXJKNV-LTFQKNFCSA-N
MW428.57 g/mol
LogP4.04
Rot. Bonds16

About methyl (1S,2R,3R)-3-(1-ethoxyethoxy)-2-[8-(1-ethoxyethoxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate

methyl (1S,2R,3R)-3-(1-ethoxyethoxy)-2-[8-(1-ethoxyethoxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate (PubChem CID 70605353) has the molecular formula C23H40O7 and a molecular weight of 428.57 g/mol. Its IUPAC name is methyl (1S,2R,3R)-3-(1-ethoxyethoxy)-2-[8-(1-ethoxyethoxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3R)-3-(1-ethoxyethoxy)-2-[8-(1-ethoxyethoxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate
PubChem CID70605353
Molecular FormulaC23H40O7
Molecular Weight428.57 g/mol
Exact Mass428.28
IUPAC Namemethyl (1S,2R,3R)-3-(1-ethoxyethoxy)-2-[8-(1-ethoxyethoxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate
SMILESCCOC(C)OCCCCCCC=C[C@@H]1[C@H](C(=O)OC)C(=O)C[C@H]1OC(C)OCC
InChIInChI=1S/C23H40O7/c1-6-27-17(3)29-15-13-11-9-8-10-12-14-19-21(30-18(4)28-7-2)16-20(24)22(19)23(25)26-5/h12,14,17-19,21-22H,6-11,13,15-16H2,1-5H3/t17?,18?,19-,21+,22-/m0/s1
InChIKeyHIGTXEBZAXJKNV-LTFQKNFCSA-N
XLogP4.04
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,6S,10E,12S,14S)-14-(methoxymethoxy)-6-methyl-5-oxabicyclo[10.3.0]pentadec-10-ene-2,4-dione
CID 16724678
(1R,6S,10Z,12S,14S)-14-(methoxymethoxy)-6-methyl-5-oxabicyclo[10.3.0]pentadec-10-ene-2,4-dione
CID 16724679
(Z)-9-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoate
CID 149436414
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetoxy-2-formyl-3-(2-tetrahydropyranyl-oxy)cyclopentyl]-5-heptenate
CID 11811373
methyl (Z)-7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 15572139
methyl 4-(1-ethoxyethoxy)-6-[(E)-hept-1-enyl]-2-oxobicyclo[3.1.0]hexane-1-carboxylate
CID 20330600
tert-butyl (1S,5R)-4-(1-ethoxyethoxy)-6-hept-1-enyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate
CID 53635430
methyl (1S,5R)-4-(1-ethoxyethoxy)-6-hept-1-enyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate
CID 54067282
cis-ethyl (1R,2S)-2-[1-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate
CID 54132263
Ethyl 7-[2-[3-(1-ethoxyethoxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
CID 54338547
methyl 7-[(1S,2R,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 57133954
Methyl 4-(1-ethoxyethoxy)-6-hept-1-enyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate
CID 57192426

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3R)-3-(1-ethoxyethoxy)-2-[8-(1-ethoxyethoxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,2R,3R)-3-(1-ethoxyethoxy)-2-[8-(1-ethoxyethoxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate (CID 70605353) is methyl (1S,2R,3R)-3-(1-ethoxyethoxy)-2-[8-(1-ethoxyethoxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,3R)-3-(1-ethoxyethoxy)-2-[8-(1-ethoxyethoxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,3R)-3-(1-ethoxyethoxy)-2-[8-(1-ethoxyethoxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate is CCOC(C)OCCCCCCC=C[C@@H]1[C@H](C(=O)OC)C(=O)C[C@H]1OC(C)OCC.
What is the InChIKey of methyl (1S,2R,3R)-3-(1-ethoxyethoxy)-2-[8-(1-ethoxyethoxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate?
The InChIKey is HIGTXEBZAXJKNV-LTFQKNFCSA-N. The full InChI is InChI=1S/C23H40O7/c1-6-27-17(3)29-15-13-11-9-8-10-12-14-19-21(30-18(4)28-7-2)16-20(24)22(19)23(25)26-5/h12,14,17-19,21-22H,6-11,13,15-16H2,1-5H3/t17?,18?,19-,21+,22-/m0/s1.
What are the key properties of methyl (1S,2R,3R)-3-(1-ethoxyethoxy)-2-[8-(1-ethoxyethoxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate?
methyl (1S,2R,3R)-3-(1-ethoxyethoxy)-2-[8-(1-ethoxyethoxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate has a molecular weight of 428.57 g/mol, XLogP of 4.04, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3R)-3-(1-ethoxyethoxy)-2-[8-(1-ethoxyethoxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 70605353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).