[(3aR,4S,5R,6aS)-4-[(3R,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

C24H26O5 — CID 10408321

IUPAC[(3aR,4S,5R,6aS)-4-[(3R,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESCCC#CC[C@H](C)[C@@H](O)C#C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C24H26O5/c1-3-4-6-9-16(2)20(25)13-12-18-19-14-23(26)28-22(19)15-21(18)29-24(27)17-10-7-5-8-11-17/h5,7-8,10-11,16,18-22,25H,3,9,14-15H2,1-2H3/t16-,18+,19+,20-,21+,22-/m0/s1
InChIKeyNQKRTLOUGPFIMM-APMQKACMSA-N
MW394.47 g/mol
LogP2.97
Rot. Bonds4

About [(3aR,4S,5R,6aS)-4-[(3R,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

[(3aR,4S,5R,6aS)-4-[(3R,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (PubChem CID 10408321) has the molecular formula C24H26O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is [(3aR,4S,5R,6aS)-4-[(3R,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.

Molecular Properties

Compound Name[(3aR,4S,5R,6aS)-4-[(3R,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
PubChem CID10408321
Molecular FormulaC24H26O5
Molecular Weight394.47 g/mol
Exact Mass394.18
IUPAC Name[(3aR,4S,5R,6aS)-4-[(3R,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESCCC#CC[C@H](C)[C@@H](O)C#C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C24H26O5/c1-3-4-6-9-16(2)20(25)13-12-18-19-14-23(26)28-22(19)15-21(18)29-24(27)17-10-7-5-8-11-17/h5,7-8,10-11,16,18-22,25H,3,9,14-15H2,1-2H3/t16-,18+,19+,20-,21+,22-/m0/s1
InChIKeyNQKRTLOUGPFIMM-APMQKACMSA-N
XLogP2.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,5R,6aS)-4-[(3R,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The IUPAC name of [(3aR,4S,5R,6aS)-4-[(3R,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (CID 10408321) is [(3aR,4S,5R,6aS)-4-[(3R,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.
What is the SMILES notation for [(3aR,4S,5R,6aS)-4-[(3R,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The canonical SMILES for [(3aR,4S,5R,6aS)-4-[(3R,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is CCC#CC[C@H](C)[C@@H](O)C#C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3aR,4S,5R,6aS)-4-[(3R,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The InChIKey is NQKRTLOUGPFIMM-APMQKACMSA-N. The full InChI is InChI=1S/C24H26O5/c1-3-4-6-9-16(2)20(25)13-12-18-19-14-23(26)28-22(19)15-21(18)29-24(27)17-10-7-5-8-11-17/h5,7-8,10-11,16,18-22,25H,3,9,14-15H2,1-2H3/t16-,18+,19+,20-,21+,22-/m0/s1.
What are the key properties of [(3aR,4S,5R,6aS)-4-[(3R,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
[(3aR,4S,5R,6aS)-4-[(3R,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate has a molecular weight of 394.47 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,5R,6aS)-4-[(3R,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is sourced from PubChem (CID 10408321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).