methyl (Z)-7-[(1S,2R,3S)-5-acetyloxy-3-(acetyloxymethyl)-2-formylcyclopentyl]hept-5-enoate

C19H28O7 — CID 88823103

IUPACmethyl (Z)-7-[(1S,2R,3S)-5-acetyloxy-3-(acetyloxymethyl)-2-formylcyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@@H]1C(OC(C)=O)C[C@H](COC(C)=O)[C@H]1C=O
InChIInChI=1S/C19H28O7/c1-13(21)25-12-15-10-18(26-14(2)22)16(17(15)11-20)8-6-4-5-7-9-19(23)24-3/h4,6,11,15-18H,5,7-10,12H2,1-3H3/b6-4-/t15-,16+,17-,18?/m1/s1
InChIKeyYBCNKLSNRUEWMH-PLQBQXADSA-N
MW368.43 g/mol
LogP2.22
Rot. Bonds10

About methyl (Z)-7-[(1S,2R,3S)-5-acetyloxy-3-(acetyloxymethyl)-2-formylcyclopentyl]hept-5-enoate

methyl (Z)-7-[(1S,2R,3S)-5-acetyloxy-3-(acetyloxymethyl)-2-formylcyclopentyl]hept-5-enoate (PubChem CID 88823103) has the molecular formula C19H28O7 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl (Z)-7-[(1S,2R,3S)-5-acetyloxy-3-(acetyloxymethyl)-2-formylcyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1S,2R,3S)-5-acetyloxy-3-(acetyloxymethyl)-2-formylcyclopentyl]hept-5-enoate
PubChem CID88823103
Molecular FormulaC19H28O7
Molecular Weight368.43 g/mol
Exact Mass368.18
IUPAC Namemethyl (Z)-7-[(1S,2R,3S)-5-acetyloxy-3-(acetyloxymethyl)-2-formylcyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@@H]1C(OC(C)=O)C[C@H](COC(C)=O)[C@H]1C=O
InChIInChI=1S/C19H28O7/c1-13(21)25-12-15-10-18(26-14(2)22)16(17(15)11-20)8-6-4-5-7-9-19(23)24-3/h4,6,11,15-18H,5,7-10,12H2,1-3H3/b6-4-/t15-,16+,17-,18?/m1/s1
InChIKeyYBCNKLSNRUEWMH-PLQBQXADSA-N
XLogP2.22
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1S,2R,3S)-5-acetyloxy-3-(acetyloxymethyl)-2-formylcyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1S,2R,3S)-5-acetyloxy-3-(acetyloxymethyl)-2-formylcyclopentyl]hept-5-enoate (CID 88823103) is methyl (Z)-7-[(1S,2R,3S)-5-acetyloxy-3-(acetyloxymethyl)-2-formylcyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1S,2R,3S)-5-acetyloxy-3-(acetyloxymethyl)-2-formylcyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1S,2R,3S)-5-acetyloxy-3-(acetyloxymethyl)-2-formylcyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@@H]1C(OC(C)=O)C[C@H](COC(C)=O)[C@H]1C=O.
What is the InChIKey of methyl (Z)-7-[(1S,2R,3S)-5-acetyloxy-3-(acetyloxymethyl)-2-formylcyclopentyl]hept-5-enoate?
The InChIKey is YBCNKLSNRUEWMH-PLQBQXADSA-N. The full InChI is InChI=1S/C19H28O7/c1-13(21)25-12-15-10-18(26-14(2)22)16(17(15)11-20)8-6-4-5-7-9-19(23)24-3/h4,6,11,15-18H,5,7-10,12H2,1-3H3/b6-4-/t15-,16+,17-,18?/m1/s1.
What are the key properties of methyl (Z)-7-[(1S,2R,3S)-5-acetyloxy-3-(acetyloxymethyl)-2-formylcyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1S,2R,3S)-5-acetyloxy-3-(acetyloxymethyl)-2-formylcyclopentyl]hept-5-enoate has a molecular weight of 368.43 g/mol, XLogP of 2.22, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1S,2R,3S)-5-acetyloxy-3-(acetyloxymethyl)-2-formylcyclopentyl]hept-5-enoate is sourced from PubChem (CID 88823103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).