7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate

C24H40O5 — CID 54240635

IUPAC7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate
SMILESCCCCC(C)(C)[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCCOC(C)=O
InChIInChI=1S/C24H40O5/c1-5-6-15-24(3,4)23(28)14-13-20-19(21(26)17-22(20)27)12-10-8-7-9-11-16-29-18(2)25/h8,10,13-14,19-20,22-23,27-28H,5-7,9,11-12,15-17H2,1-4H3/t19-,20-,22-,23-/m1/s1
InChIKeyQPTFCPIXBCOVES-OHUMZHCVSA-N
MW408.58 g/mol
LogP4.37
Rot. Bonds13

About 7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate

7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate (PubChem CID 54240635) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate.

Molecular Properties

Compound Name7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate
PubChem CID54240635
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate
SMILESCCCCC(C)(C)[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCCOC(C)=O
InChIInChI=1S/C24H40O5/c1-5-6-15-24(3,4)23(28)14-13-20-19(21(26)17-22(20)27)12-10-8-7-9-11-16-29-18(2)25/h8,10,13-14,19-20,22-23,27-28H,5-7,9,11-12,15-17H2,1-4H3/t19-,20-,22-,23-/m1/s1
InChIKeyQPTFCPIXBCOVES-OHUMZHCVSA-N
XLogP4.37
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate?
The IUPAC name of 7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate (CID 54240635) is 7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate.
What is the SMILES notation for 7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate?
The canonical SMILES for 7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate is CCCCC(C)(C)[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCCOC(C)=O.
What is the InChIKey of 7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate?
The InChIKey is QPTFCPIXBCOVES-OHUMZHCVSA-N. The full InChI is InChI=1S/C24H40O5/c1-5-6-15-24(3,4)23(28)14-13-20-19(21(26)17-22(20)27)12-10-8-7-9-11-16-29-18(2)25/h8,10,13-14,19-20,22-23,27-28H,5-7,9,11-12,15-17H2,1-4H3/t19-,20-,22-,23-/m1/s1.
What are the key properties of 7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate?
7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate has a molecular weight of 408.58 g/mol, XLogP of 4.37, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate is sourced from PubChem (CID 54240635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).