[(1R,4R)-4-acetyloxy-5-hydroxy-5-pentadecanoylcyclopent-2-en-1-yl] acetate

C24H40O6 — CID 163048709

IUPAC[(1R,4R)-4-acetyloxy-5-hydroxy-5-pentadecanoylcyclopent-2-en-1-yl] acetate
SMILESCCCCCCCCCCCCCCC(=O)C1(O)[C@H](OC(C)=O)C=C[C@H]1OC(C)=O
InChIInChI=1S/C24H40O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21(27)24(28)22(29-19(2)25)17-18-23(24)30-20(3)26/h17-18,22-23,28H,4-16H2,1-3H3/t22-,23-/m1/s1
InChIKeyGBSJJHOHZCOVQW-DHIUTWEWSA-N
MW424.58 g/mol
LogP4.81
Rot. Bonds16

About [(1R,4R)-4-acetyloxy-5-hydroxy-5-pentadecanoylcyclopent-2-en-1-yl] acetate

[(1R,4R)-4-acetyloxy-5-hydroxy-5-pentadecanoylcyclopent-2-en-1-yl] acetate (PubChem CID 163048709) has the molecular formula C24H40O6 and a molecular weight of 424.58 g/mol. Its IUPAC name is [(1R,4R)-4-acetyloxy-5-hydroxy-5-pentadecanoylcyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4R)-4-acetyloxy-5-hydroxy-5-pentadecanoylcyclopent-2-en-1-yl] acetate
PubChem CID163048709
Molecular FormulaC24H40O6
Molecular Weight424.58 g/mol
Exact Mass424.28
IUPAC Name[(1R,4R)-4-acetyloxy-5-hydroxy-5-pentadecanoylcyclopent-2-en-1-yl] acetate
SMILESCCCCCCCCCCCCCCC(=O)C1(O)[C@H](OC(C)=O)C=C[C@H]1OC(C)=O
InChIInChI=1S/C24H40O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21(27)24(28)22(29-19(2)25)17-18-23(24)30-20(3)26/h17-18,22-23,28H,4-16H2,1-3H3/t22-,23-/m1/s1
InChIKeyGBSJJHOHZCOVQW-DHIUTWEWSA-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'}, {'alert_name': 'isolated_alkene', '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
Ursiniolide B
CID 44457226
Mycenolide A
CID 154926171
4,6-diacetylhygrophorone A
CID 139585082
4,6-di-O-acetyl hygrophorone A12
CID 11176934
4,5,6-Tri-O-acetyl hygrophorone A12
CID 11235980
6-O-Acetyl hygrophorone B14
CID 11349581
4-O-Acetyl hygrophorone D12
CID 21577361
4-O-acetyl hygrophorone D14
CID 69813863
8-[(1R,4R,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]octanoic acid
CID 171343515
methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-[(E)-prop-1-enyl]oxolan-2-yl]methyl]-3-hydroxyhexanoate
CID 10267539

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-4-acetyloxy-5-hydroxy-5-pentadecanoylcyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1R,4R)-4-acetyloxy-5-hydroxy-5-pentadecanoylcyclopent-2-en-1-yl] acetate (CID 163048709) is [(1R,4R)-4-acetyloxy-5-hydroxy-5-pentadecanoylcyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4R)-4-acetyloxy-5-hydroxy-5-pentadecanoylcyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4R)-4-acetyloxy-5-hydroxy-5-pentadecanoylcyclopent-2-en-1-yl] acetate is CCCCCCCCCCCCCCC(=O)C1(O)[C@H](OC(C)=O)C=C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,4R)-4-acetyloxy-5-hydroxy-5-pentadecanoylcyclopent-2-en-1-yl] acetate?
The InChIKey is GBSJJHOHZCOVQW-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H40O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21(27)24(28)22(29-19(2)25)17-18-23(24)30-20(3)26/h17-18,22-23,28H,4-16H2,1-3H3/t22-,23-/m1/s1.
What are the key properties of [(1R,4R)-4-acetyloxy-5-hydroxy-5-pentadecanoylcyclopent-2-en-1-yl] acetate?
[(1R,4R)-4-acetyloxy-5-hydroxy-5-pentadecanoylcyclopent-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,4R)-4-acetyloxy-5-hydroxy-5-pentadecanoylcyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 163048709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).