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

C22H36O6 — CID 162890653

IUPAC[(1R,5S)-5-[(1S)-1-acetyloxytridecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate
SMILESCCCCCCCCCCCC[C@H](OC(C)=O)[C@@]1(O)C(=O)C=C[C@H]1OC(C)=O
InChIInChI=1S/C22H36O6/c1-4-5-6-7-8-9-10-11-12-13-14-20(27-17(2)23)22(26)19(25)15-16-21(22)28-18(3)24/h15-16,20-21,26H,4-14H2,1-3H3/t20-,21+,22-/m0/s1
InChIKeyPJHFOPCCHLVEMN-BDTNDASRSA-N
MW396.52 g/mol
LogP4.03
Rot. Bonds14

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

[(1R,5S)-5-[(1S)-1-acetyloxytridecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate (PubChem CID 162890653) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is [(1R,5S)-5-[(1S)-1-acetyloxytridecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5S)-5-[(1S)-1-acetyloxytridecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate
PubChem CID162890653
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name[(1R,5S)-5-[(1S)-1-acetyloxytridecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate
SMILESCCCCCCCCCCCC[C@H](OC(C)=O)[C@@]1(O)C(=O)C=C[C@H]1OC(C)=O
InChIInChI=1S/C22H36O6/c1-4-5-6-7-8-9-10-11-12-13-14-20(27-17(2)23)22(26)19(25)15-16-21(22)28-18(3)24/h15-16,20-21,26H,4-14H2,1-3H3/t20-,21+,22-/m0/s1
InChIKeyPJHFOPCCHLVEMN-BDTNDASRSA-N
XLogP4.03
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Carolacton
CID 56935649
(4s,10r)-10-Hydroxy-10-methyl-9-oxo-dodec-2-en-1,4-olide
CID 56833588
6-((1S,5R)-5-heptyl-4-oxocyclopent-2-enyloxy)hexanoic acid
CID 16046722
(2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-9-enoyl]-2H-furan-5-one
CID 54727410
(1R,3Z,7S,9E,15S,17R)-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-triene-5,11-dione
CID 44369580
Ursiniolide B
CID 44457226
Mycenolide A
CID 154926171
Hydroxyancepsenolide
CID 44575700
4,6-diacetylhygrophorone A
CID 139585082
6-((1R,5R)-5-heptyl-4-oxocyclopent-2-enyloxy)hexanoic acid
CID 16046721
2-(1,2-diacetyloxypropyl)-14-(2-methyl-5-oxo-2H-furan-4-yl)tetradecanoic acid
CID 46879378
Calein C
CID 66551442

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-5-[(1S)-1-acetyloxytridecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1R,5S)-5-[(1S)-1-acetyloxytridecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate (CID 162890653) is [(1R,5S)-5-[(1S)-1-acetyloxytridecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,5S)-5-[(1S)-1-acetyloxytridecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1R,5S)-5-[(1S)-1-acetyloxytridecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate is CCCCCCCCCCCC[C@H](OC(C)=O)[C@@]1(O)C(=O)C=C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,5S)-5-[(1S)-1-acetyloxytridecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate?
The InChIKey is PJHFOPCCHLVEMN-BDTNDASRSA-N. The full InChI is InChI=1S/C22H36O6/c1-4-5-6-7-8-9-10-11-12-13-14-20(27-17(2)23)22(26)19(25)15-16-21(22)28-18(3)24/h15-16,20-21,26H,4-14H2,1-3H3/t20-,21+,22-/m0/s1.
What are the key properties of [(1R,5S)-5-[(1S)-1-acetyloxytridecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate?
[(1R,5S)-5-[(1S)-1-acetyloxytridecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate has a molecular weight of 396.52 g/mol, XLogP of 4.03, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-5-[(1S)-1-acetyloxytridecyl]-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 162890653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).