[(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate

C22H38O5 — CID 162967003

IUPAC[(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate
SMILESCCCCCCCCCCCCCC[C@H](O)[C@]1(O)C(=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C22H38O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)22(26)20(25)16-17-21(22)27-18(2)23/h16-17,19,21,24,26H,3-15H2,1-2H3/t19-,21-,22-/m0/s1
InChIKeyYXLYXAOUYJPPAX-BVSLBCMMSA-N
MW382.54 g/mol
LogP4.24
Rot. Bonds15

About [(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate

[(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate (PubChem CID 162967003) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is [(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate
PubChem CID162967003
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name[(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate
SMILESCCCCCCCCCCCCCC[C@H](O)[C@]1(O)C(=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C22H38O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)22(26)20(25)16-17-21(22)27-18(2)23/h16-17,19,21,24,26H,3-15H2,1-2H3/t19-,21-,22-/m0/s1
InChIKeyYXLYXAOUYJPPAX-BVSLBCMMSA-N
XLogP4.24
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-nonadec-10-enyl]cyclohex-2-en-1-one
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(4S,5R,6R)-6-[(Z)-henicos-12-enyl]-4,5,6-trihydroxycyclohex-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate (CID 162967003) is [(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate is CCCCCCCCCCCCCC[C@H](O)[C@]1(O)C(=O)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate?
The InChIKey is YXLYXAOUYJPPAX-BVSLBCMMSA-N. The full InChI is InChI=1S/C22H38O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)22(26)20(25)16-17-21(22)27-18(2)23/h16-17,19,21,24,26H,3-15H2,1-2H3/t19-,21-,22-/m0/s1.
What are the key properties of [(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate?
[(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate has a molecular weight of 382.54 g/mol, XLogP of 4.24, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-5-hydroxy-5-[(1S)-1-hydroxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 162967003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).