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

C24H40O6 — CID 11235607

IUPAC[(1R,5S)-5-(1-acetyloxypentadecyl)-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate
SMILESCCCCCCCCCCCCCCC(OC(C)=O)[C@@]1(O)C(=O)C=C[C@H]1OC(C)=O
InChIInChI=1S/C24H40O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22(29-19(2)25)24(28)21(27)17-18-23(24)30-20(3)26/h17-18,22-23,28H,4-16H2,1-3H3/t22?,23-,24+/m1/s1
InChIKeyZKCYUNQFSFGHND-XQFMJXHWSA-N
MW424.58 g/mol
LogP4.81
Rot. Bonds16

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

[(1R,5S)-5-(1-acetyloxypentadecyl)-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate (PubChem CID 11235607) has the molecular formula C24H40O6 and a molecular weight of 424.58 g/mol. Its IUPAC name is [(1R,5S)-5-(1-acetyloxypentadecyl)-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5S)-5-(1-acetyloxypentadecyl)-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate
PubChem CID11235607
Molecular FormulaC24H40O6
Molecular Weight424.58 g/mol
Exact Mass424.28
IUPAC Name[(1R,5S)-5-(1-acetyloxypentadecyl)-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate
SMILESCCCCCCCCCCCCCCC(OC(C)=O)[C@@]1(O)C(=O)C=C[C@H]1OC(C)=O
InChIInChI=1S/C24H40O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22(29-19(2)25)24(28)21(27)17-18-23(24)30-20(3)26/h17-18,22-23,28H,4-16H2,1-3H3/t22?,23-,24+/m1/s1
InChIKeyZKCYUNQFSFGHND-XQFMJXHWSA-N
XLogP4.81
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.81
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
Avenolide
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
Gyrosanolide D
CID 46888447

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-5-(1-acetyloxypentadecyl)-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1R,5S)-5-(1-acetyloxypentadecyl)-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate (CID 11235607) is [(1R,5S)-5-(1-acetyloxypentadecyl)-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,5S)-5-(1-acetyloxypentadecyl)-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1R,5S)-5-(1-acetyloxypentadecyl)-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate is CCCCCCCCCCCCCCC(OC(C)=O)[C@@]1(O)C(=O)C=C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,5S)-5-(1-acetyloxypentadecyl)-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate?
The InChIKey is ZKCYUNQFSFGHND-XQFMJXHWSA-N. The full InChI is InChI=1S/C24H40O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22(29-19(2)25)24(28)21(27)17-18-23(24)30-20(3)26/h17-18,22-23,28H,4-16H2,1-3H3/t22?,23-,24+/m1/s1.
What are the key properties of [(1R,5S)-5-(1-acetyloxypentadecyl)-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate?
[(1R,5S)-5-(1-acetyloxypentadecyl)-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate has a molecular weight of 424.58 g/mol, XLogP of 4.81, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-5-(1-acetyloxypentadecyl)-5-hydroxy-4-oxocyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 11235607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).