methyl (1S,2R,3R)-1-[(E)-5-acetyloxypent-3-enyl]-3-ethenyl-2-hydroxy-2-methylcyclopentane-1-carboxylate

C17H26O5 — CID 129011729

IUPACmethyl (1S,2R,3R)-1-[(E)-5-acetyloxypent-3-enyl]-3-ethenyl-2-hydroxy-2-methylcyclopentane-1-carboxylate
SMILESC=C[C@H]1CC[C@](CC/C=C/COC(C)=O)(C(=O)OC)[C@]1(C)O
InChIInChI=1S/C17H26O5/c1-5-14-9-11-17(15(19)21-4,16(14,3)20)10-7-6-8-12-22-13(2)18/h5-6,8,14,20H,1,7,9-12H2,2-4H3/b8-6+/t14-,16+,17+/m0/s1
InChIKeyUYYQNVQDZQZYSR-QIADUVDGSA-N
MW310.39 g/mol
LogP2.39
Rot. Bonds7

About methyl (1S,2R,3R)-1-[(E)-5-acetyloxypent-3-enyl]-3-ethenyl-2-hydroxy-2-methylcyclopentane-1-carboxylate

methyl (1S,2R,3R)-1-[(E)-5-acetyloxypent-3-enyl]-3-ethenyl-2-hydroxy-2-methylcyclopentane-1-carboxylate (PubChem CID 129011729) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl (1S,2R,3R)-1-[(E)-5-acetyloxypent-3-enyl]-3-ethenyl-2-hydroxy-2-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3R)-1-[(E)-5-acetyloxypent-3-enyl]-3-ethenyl-2-hydroxy-2-methylcyclopentane-1-carboxylate
PubChem CID129011729
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Namemethyl (1S,2R,3R)-1-[(E)-5-acetyloxypent-3-enyl]-3-ethenyl-2-hydroxy-2-methylcyclopentane-1-carboxylate
SMILESC=C[C@H]1CC[C@](CC/C=C/COC(C)=O)(C(=O)OC)[C@]1(C)O
InChIInChI=1S/C17H26O5/c1-5-14-9-11-17(15(19)21-4,16(14,3)20)10-7-6-8-12-22-13(2)18/h5-6,8,14,20H,1,7,9-12H2,2-4H3/b8-6+/t14-,16+,17+/m0/s1
InChIKeyUYYQNVQDZQZYSR-QIADUVDGSA-N
XLogP2.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3R)-1-[(E)-5-acetyloxypent-3-enyl]-3-ethenyl-2-hydroxy-2-methylcyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,2R,3R)-1-[(E)-5-acetyloxypent-3-enyl]-3-ethenyl-2-hydroxy-2-methylcyclopentane-1-carboxylate (CID 129011729) is methyl (1S,2R,3R)-1-[(E)-5-acetyloxypent-3-enyl]-3-ethenyl-2-hydroxy-2-methylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,3R)-1-[(E)-5-acetyloxypent-3-enyl]-3-ethenyl-2-hydroxy-2-methylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,3R)-1-[(E)-5-acetyloxypent-3-enyl]-3-ethenyl-2-hydroxy-2-methylcyclopentane-1-carboxylate is C=C[C@H]1CC[C@](CC/C=C/COC(C)=O)(C(=O)OC)[C@]1(C)O.
What is the InChIKey of methyl (1S,2R,3R)-1-[(E)-5-acetyloxypent-3-enyl]-3-ethenyl-2-hydroxy-2-methylcyclopentane-1-carboxylate?
The InChIKey is UYYQNVQDZQZYSR-QIADUVDGSA-N. The full InChI is InChI=1S/C17H26O5/c1-5-14-9-11-17(15(19)21-4,16(14,3)20)10-7-6-8-12-22-13(2)18/h5-6,8,14,20H,1,7,9-12H2,2-4H3/b8-6+/t14-,16+,17+/m0/s1.
What are the key properties of methyl (1S,2R,3R)-1-[(E)-5-acetyloxypent-3-enyl]-3-ethenyl-2-hydroxy-2-methylcyclopentane-1-carboxylate?
methyl (1S,2R,3R)-1-[(E)-5-acetyloxypent-3-enyl]-3-ethenyl-2-hydroxy-2-methylcyclopentane-1-carboxylate has a molecular weight of 310.39 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3R)-1-[(E)-5-acetyloxypent-3-enyl]-3-ethenyl-2-hydroxy-2-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 129011729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).