trans-(2R,3R)-3-(4-acetyl-4-hydroxyoct-1-enyl)-2-(8-methoxy-7-oxooctyl)cyclopentan-1-one

C24H40O5 — CID 54038278

IUPACtrans-(2R,3R)-3-(4-acetyl-4-hydroxyoct-1-enyl)-2-(8-methoxy-7-oxooctyl)cyclopentan-1-one
SMILESCCCCC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)COC)C(C)=O
InChIInChI=1S/C24H40O5/c1-4-5-16-24(28,19(2)25)17-10-11-20-14-15-23(27)22(20)13-9-7-6-8-12-21(26)18-29-3/h10-11,20,22,28H,4-9,12-18H2,1-3H3/t20-,22+,24?/m0/s1
InChIKeyLKMZHPQVTOHPDZ-GWKQTIPISA-N
MW408.58 g/mol
LogP4.59
Rot. Bonds16

About trans-(2R,3R)-3-(4-acetyl-4-hydroxyoct-1-enyl)-2-(8-methoxy-7-oxooctyl)cyclopentan-1-one

trans-(2R,3R)-3-(4-acetyl-4-hydroxyoct-1-enyl)-2-(8-methoxy-7-oxooctyl)cyclopentan-1-one (PubChem CID 54038278) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is trans-(2R,3R)-3-(4-acetyl-4-hydroxyoct-1-enyl)-2-(8-methoxy-7-oxooctyl)cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3R)-3-(4-acetyl-4-hydroxyoct-1-enyl)-2-(8-methoxy-7-oxooctyl)cyclopentan-1-one
PubChem CID54038278
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Nametrans-(2R,3R)-3-(4-acetyl-4-hydroxyoct-1-enyl)-2-(8-methoxy-7-oxooctyl)cyclopentan-1-one
SMILESCCCCC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)COC)C(C)=O
InChIInChI=1S/C24H40O5/c1-4-5-16-24(28,19(2)25)17-10-11-20-14-15-23(27)22(20)13-9-7-6-8-12-21(26)18-29-3/h10-11,20,22,28H,4-9,12-18H2,1-3H3/t20-,22+,24?/m0/s1
InChIKeyLKMZHPQVTOHPDZ-GWKQTIPISA-N
XLogP4.59
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 trans-(2R,3R)-3-(4-acetyl-4-hydroxyoct-1-enyl)-2-(8-methoxy-7-oxooctyl)cyclopentan-1-one?
The IUPAC name of trans-(2R,3R)-3-(4-acetyl-4-hydroxyoct-1-enyl)-2-(8-methoxy-7-oxooctyl)cyclopentan-1-one (CID 54038278) is trans-(2R,3R)-3-(4-acetyl-4-hydroxyoct-1-enyl)-2-(8-methoxy-7-oxooctyl)cyclopentan-1-one.
What is the SMILES notation for trans-(2R,3R)-3-(4-acetyl-4-hydroxyoct-1-enyl)-2-(8-methoxy-7-oxooctyl)cyclopentan-1-one?
The canonical SMILES for trans-(2R,3R)-3-(4-acetyl-4-hydroxyoct-1-enyl)-2-(8-methoxy-7-oxooctyl)cyclopentan-1-one is CCCCC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)COC)C(C)=O.
What is the InChIKey of trans-(2R,3R)-3-(4-acetyl-4-hydroxyoct-1-enyl)-2-(8-methoxy-7-oxooctyl)cyclopentan-1-one?
The InChIKey is LKMZHPQVTOHPDZ-GWKQTIPISA-N. The full InChI is InChI=1S/C24H40O5/c1-4-5-16-24(28,19(2)25)17-10-11-20-14-15-23(27)22(20)13-9-7-6-8-12-21(26)18-29-3/h10-11,20,22,28H,4-9,12-18H2,1-3H3/t20-,22+,24?/m0/s1.
What are the key properties of trans-(2R,3R)-3-(4-acetyl-4-hydroxyoct-1-enyl)-2-(8-methoxy-7-oxooctyl)cyclopentan-1-one?
trans-(2R,3R)-3-(4-acetyl-4-hydroxyoct-1-enyl)-2-(8-methoxy-7-oxooctyl)cyclopentan-1-one has a molecular weight of 408.58 g/mol, XLogP of 4.59, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-3-(4-acetyl-4-hydroxyoct-1-enyl)-2-(8-methoxy-7-oxooctyl)cyclopentan-1-one is sourced from PubChem (CID 54038278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).