methyl 4-[2-[(5R)-2-acetyloxy-5-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopenten-1-yl]ethyl]benzoate

C26H34O5 — CID 59962718

IUPACmethyl 4-[2-[(5R)-2-acetyloxy-5-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopenten-1-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCC2=C(OC(C)=O)CC[C@@H]2/C=C/CC(O)C2(C)CCC2)cc1
InChIInChI=1S/C26H34O5/c1-18(27)31-23-15-13-20(6-4-7-24(28)26(2)16-5-17-26)22(23)14-10-19-8-11-21(12-9-19)25(29)30-3/h4,6,8-9,11-12,20,24,28H,5,7,10,13-17H2,1-3H3/b6-4+/t20-,24?/m0/s1
InChIKeyKBBJCZROUCJEPQ-XQVIEVRJSA-N
MW426.55 g/mol
LogP5.13
Rot. Bonds9

About methyl 4-[2-[(5R)-2-acetyloxy-5-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopenten-1-yl]ethyl]benzoate

methyl 4-[2-[(5R)-2-acetyloxy-5-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopenten-1-yl]ethyl]benzoate (PubChem CID 59962718) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is methyl 4-[2-[(5R)-2-acetyloxy-5-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopenten-1-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(5R)-2-acetyloxy-5-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopenten-1-yl]ethyl]benzoate
PubChem CID59962718
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Namemethyl 4-[2-[(5R)-2-acetyloxy-5-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopenten-1-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCC2=C(OC(C)=O)CC[C@@H]2/C=C/CC(O)C2(C)CCC2)cc1
InChIInChI=1S/C26H34O5/c1-18(27)31-23-15-13-20(6-4-7-24(28)26(2)16-5-17-26)22(23)14-10-19-8-11-21(12-9-19)25(29)30-3/h4,6,8-9,11-12,20,24,28H,5,7,10,13-17H2,1-3H3/b6-4+/t20-,24?/m0/s1
InChIKeyKBBJCZROUCJEPQ-XQVIEVRJSA-N
XLogP5.13
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 55.13
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 4-[2-[(5R)-2-acetyloxy-5-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopenten-1-yl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[(5R)-2-acetyloxy-5-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopenten-1-yl]ethyl]benzoate (CID 59962718) is methyl 4-[2-[(5R)-2-acetyloxy-5-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopenten-1-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(5R)-2-acetyloxy-5-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopenten-1-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[(5R)-2-acetyloxy-5-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopenten-1-yl]ethyl]benzoate is COC(=O)c1ccc(CCC2=C(OC(C)=O)CC[C@@H]2/C=C/CC(O)C2(C)CCC2)cc1.
What is the InChIKey of methyl 4-[2-[(5R)-2-acetyloxy-5-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopenten-1-yl]ethyl]benzoate?
The InChIKey is KBBJCZROUCJEPQ-XQVIEVRJSA-N. The full InChI is InChI=1S/C26H34O5/c1-18(27)31-23-15-13-20(6-4-7-24(28)26(2)16-5-17-26)22(23)14-10-19-8-11-21(12-9-19)25(29)30-3/h4,6,8-9,11-12,20,24,28H,5,7,10,13-17H2,1-3H3/b6-4+/t20-,24?/m0/s1.
What are the key properties of methyl 4-[2-[(5R)-2-acetyloxy-5-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopenten-1-yl]ethyl]benzoate?
methyl 4-[2-[(5R)-2-acetyloxy-5-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopenten-1-yl]ethyl]benzoate has a molecular weight of 426.55 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(5R)-2-acetyloxy-5-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopenten-1-yl]ethyl]benzoate is sourced from PubChem (CID 59962718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).