trans-(2R,3S)-3-[(4R)-4-methyloctyl]-2-(5,6,8-trihydroxy-7-oxooct-5-enyl)cyclopentan-1-one

C22H38O5 — CID 69463201

IUPACtrans-(2R,3S)-3-[(4R)-4-methyloctyl]-2-(5,6,8-trihydroxy-7-oxooct-5-enyl)cyclopentan-1-one
SMILESCCCC[C@@H](C)CCC[C@H]1CCC(=O)[C@@H]1CCCCC(O)=C(O)C(=O)CO
InChIInChI=1S/C22H38O5/c1-3-4-8-16(2)9-7-10-17-13-14-19(24)18(17)11-5-6-12-20(25)22(27)21(26)15-23/h16-18,23,25,27H,3-15H2,1-2H3/t16-,17+,18-/m1/s1
InChIKeyNNKINVHCJBARIJ-FGTMMUONSA-N
MW382.54 g/mol
LogP5.03
Rot. Bonds14

About trans-(2R,3S)-3-[(4R)-4-methyloctyl]-2-(5,6,8-trihydroxy-7-oxooct-5-enyl)cyclopentan-1-one

trans-(2R,3S)-3-[(4R)-4-methyloctyl]-2-(5,6,8-trihydroxy-7-oxooct-5-enyl)cyclopentan-1-one (PubChem CID 69463201) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is trans-(2R,3S)-3-[(4R)-4-methyloctyl]-2-(5,6,8-trihydroxy-7-oxooct-5-enyl)cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3S)-3-[(4R)-4-methyloctyl]-2-(5,6,8-trihydroxy-7-oxooct-5-enyl)cyclopentan-1-one
PubChem CID69463201
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Nametrans-(2R,3S)-3-[(4R)-4-methyloctyl]-2-(5,6,8-trihydroxy-7-oxooct-5-enyl)cyclopentan-1-one
SMILESCCCC[C@@H](C)CCC[C@H]1CCC(=O)[C@@H]1CCCCC(O)=C(O)C(=O)CO
InChIInChI=1S/C22H38O5/c1-3-4-8-16(2)9-7-10-17-13-14-19(24)18(17)11-5-6-12-20(25)22(27)21(26)15-23/h16-18,23,25,27H,3-15H2,1-2H3/t16-,17+,18-/m1/s1
InChIKeyNNKINVHCJBARIJ-FGTMMUONSA-N
XLogP5.03
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,3S)-3-[(4R)-4-methyloctyl]-2-(5,6,8-trihydroxy-7-oxooct-5-enyl)cyclopentan-1-one?
The IUPAC name of trans-(2R,3S)-3-[(4R)-4-methyloctyl]-2-(5,6,8-trihydroxy-7-oxooct-5-enyl)cyclopentan-1-one (CID 69463201) is trans-(2R,3S)-3-[(4R)-4-methyloctyl]-2-(5,6,8-trihydroxy-7-oxooct-5-enyl)cyclopentan-1-one.
What is the SMILES notation for trans-(2R,3S)-3-[(4R)-4-methyloctyl]-2-(5,6,8-trihydroxy-7-oxooct-5-enyl)cyclopentan-1-one?
The canonical SMILES for trans-(2R,3S)-3-[(4R)-4-methyloctyl]-2-(5,6,8-trihydroxy-7-oxooct-5-enyl)cyclopentan-1-one is CCCC[C@@H](C)CCC[C@H]1CCC(=O)[C@@H]1CCCCC(O)=C(O)C(=O)CO.
What is the InChIKey of trans-(2R,3S)-3-[(4R)-4-methyloctyl]-2-(5,6,8-trihydroxy-7-oxooct-5-enyl)cyclopentan-1-one?
The InChIKey is NNKINVHCJBARIJ-FGTMMUONSA-N. The full InChI is InChI=1S/C22H38O5/c1-3-4-8-16(2)9-7-10-17-13-14-19(24)18(17)11-5-6-12-20(25)22(27)21(26)15-23/h16-18,23,25,27H,3-15H2,1-2H3/t16-,17+,18-/m1/s1.
What are the key properties of trans-(2R,3S)-3-[(4R)-4-methyloctyl]-2-(5,6,8-trihydroxy-7-oxooct-5-enyl)cyclopentan-1-one?
trans-(2R,3S)-3-[(4R)-4-methyloctyl]-2-(5,6,8-trihydroxy-7-oxooct-5-enyl)cyclopentan-1-one has a molecular weight of 382.54 g/mol, XLogP of 5.03, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3S)-3-[(4R)-4-methyloctyl]-2-(5,6,8-trihydroxy-7-oxooct-5-enyl)cyclopentan-1-one is sourced from PubChem (CID 69463201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).