methyl (1S,2R,3S,5S)-2-methyl-3-[(E)-2-(oxan-2-yloxy)ethenoxy]-5-prop-1-en-2-ylcyclopentane-1-carboxylate

C18H28O5 — CID 134916400

IUPACmethyl (1S,2R,3S,5S)-2-methyl-3-[(E)-2-(oxan-2-yloxy)ethenoxy]-5-prop-1-en-2-ylcyclopentane-1-carboxylate
SMILESC=C(C)[C@H]1C[C@H](O/C=C/OC2CCCCO2)[C@H](C)[C@H]1C(=O)OC
InChIInChI=1S/C18H28O5/c1-12(2)14-11-15(13(3)17(14)18(19)20-4)21-9-10-23-16-7-5-6-8-22-16/h9-10,13-17H,1,5-8,11H2,2-4H3/b10-9+/t13-,14+,15-,16?,17+/m0/s1
InChIKeyOWHIBPZSXNTFBE-PXXGEEOKSA-N
MW324.42 g/mol
LogP3.41
Rot. Bonds6

About methyl (1S,2R,3S,5S)-2-methyl-3-[(E)-2-(oxan-2-yloxy)ethenoxy]-5-prop-1-en-2-ylcyclopentane-1-carboxylate

methyl (1S,2R,3S,5S)-2-methyl-3-[(E)-2-(oxan-2-yloxy)ethenoxy]-5-prop-1-en-2-ylcyclopentane-1-carboxylate (PubChem CID 134916400) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is methyl (1S,2R,3S,5S)-2-methyl-3-[(E)-2-(oxan-2-yloxy)ethenoxy]-5-prop-1-en-2-ylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S,5S)-2-methyl-3-[(E)-2-(oxan-2-yloxy)ethenoxy]-5-prop-1-en-2-ylcyclopentane-1-carboxylate
PubChem CID134916400
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Namemethyl (1S,2R,3S,5S)-2-methyl-3-[(E)-2-(oxan-2-yloxy)ethenoxy]-5-prop-1-en-2-ylcyclopentane-1-carboxylate
SMILESC=C(C)[C@H]1C[C@H](O/C=C/OC2CCCCO2)[C@H](C)[C@H]1C(=O)OC
InChIInChI=1S/C18H28O5/c1-12(2)14-11-15(13(3)17(14)18(19)20-4)21-9-10-23-16-7-5-6-8-22-16/h9-10,13-17H,1,5-8,11H2,2-4H3/b10-9+/t13-,14+,15-,16?,17+/m0/s1
InChIKeyOWHIBPZSXNTFBE-PXXGEEOKSA-N
XLogP3.41
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (1S,2R,3S,5S)-2-methyl-3-(oxan-2-yloxy)-5-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 10978923
methyl (1R,2R,3S,5S)-2-methyl-3-(oxan-2-yloxy)-5-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 134980480
methyl (1S,4aS,6S,7R,7aS)-1,6-diacetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 10064089
methyl (1S,4aS,5R,7S,7aR)-1,5-diacetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 11723018
Methyl 1,6-diacetyloxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 13895140
Methyl 7-[2-formyl-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 54335340
(1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-[8-(oxan-2-yloxy)oct-1-enyl]cyclopentane-1-carboxylic acid
CID 54507531
[(1S,2R,3R,4R)-3-formyl-4-(oxan-2-yloxy)-2-prop-2-enylcyclopentyl] acetate
CID 58991576
methyl (3aR,4S,5S,6aR)-4-[8-(oxan-2-yloxy)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
CID 70525950
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-ethenyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 138626106
methyl (Z)-7-[(2S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxymethyl)cyclopentyl]hept-5-enoate
CID 164047283
methyl (1R,2S,3R,5R)-2-methyl-3-(oxan-2-yloxy)-5-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 11808155

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S,5S)-2-methyl-3-[(E)-2-(oxan-2-yloxy)ethenoxy]-5-prop-1-en-2-ylcyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,2R,3S,5S)-2-methyl-3-[(E)-2-(oxan-2-yloxy)ethenoxy]-5-prop-1-en-2-ylcyclopentane-1-carboxylate (CID 134916400) is methyl (1S,2R,3S,5S)-2-methyl-3-[(E)-2-(oxan-2-yloxy)ethenoxy]-5-prop-1-en-2-ylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S,5S)-2-methyl-3-[(E)-2-(oxan-2-yloxy)ethenoxy]-5-prop-1-en-2-ylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,3S,5S)-2-methyl-3-[(E)-2-(oxan-2-yloxy)ethenoxy]-5-prop-1-en-2-ylcyclopentane-1-carboxylate is C=C(C)[C@H]1C[C@H](O/C=C/OC2CCCCO2)[C@H](C)[C@H]1C(=O)OC.
What is the InChIKey of methyl (1S,2R,3S,5S)-2-methyl-3-[(E)-2-(oxan-2-yloxy)ethenoxy]-5-prop-1-en-2-ylcyclopentane-1-carboxylate?
The InChIKey is OWHIBPZSXNTFBE-PXXGEEOKSA-N. The full InChI is InChI=1S/C18H28O5/c1-12(2)14-11-15(13(3)17(14)18(19)20-4)21-9-10-23-16-7-5-6-8-22-16/h9-10,13-17H,1,5-8,11H2,2-4H3/b10-9+/t13-,14+,15-,16?,17+/m0/s1.
What are the key properties of methyl (1S,2R,3S,5S)-2-methyl-3-[(E)-2-(oxan-2-yloxy)ethenoxy]-5-prop-1-en-2-ylcyclopentane-1-carboxylate?
methyl (1S,2R,3S,5S)-2-methyl-3-[(E)-2-(oxan-2-yloxy)ethenoxy]-5-prop-1-en-2-ylcyclopentane-1-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S,5S)-2-methyl-3-[(E)-2-(oxan-2-yloxy)ethenoxy]-5-prop-1-en-2-ylcyclopentane-1-carboxylate is sourced from PubChem (CID 134916400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).