[(4R,5R)-4-[(1E,3S,6Z)-7-chloro-3-hydroxyocta-1,6-dienyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

C22H25ClO5 — CID 88699255

IUPAC[(4R,5R)-4-[(1E,3S,6Z)-7-chloro-3-hydroxyocta-1,6-dienyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESC/C(Cl)=C/CC[C@H](O)/C=C/[C@@H]1C2CC(=O)OC2C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H25ClO5/c1-14(23)6-5-9-16(24)10-11-17-18-12-21(25)27-20(18)13-19(17)28-22(26)15-7-3-2-4-8-15/h2-4,6-8,10-11,16-20,24H,5,9,12-13H2,1H3/b11-10+,14-6-/t16-,17+,18?,19+,20?/m0/s1
InChIKeyQDOJCJUAIARWNR-HNDIICKISA-N
MW404.89 g/mol
LogP4.00
Rot. Bonds7

About [(4R,5R)-4-[(1E,3S,6Z)-7-chloro-3-hydroxyocta-1,6-dienyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

[(4R,5R)-4-[(1E,3S,6Z)-7-chloro-3-hydroxyocta-1,6-dienyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (PubChem CID 88699255) has the molecular formula C22H25ClO5 and a molecular weight of 404.89 g/mol. Its IUPAC name is [(4R,5R)-4-[(1E,3S,6Z)-7-chloro-3-hydroxyocta-1,6-dienyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.

Molecular Properties

Compound Name[(4R,5R)-4-[(1E,3S,6Z)-7-chloro-3-hydroxyocta-1,6-dienyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
PubChem CID88699255
Molecular FormulaC22H25ClO5
Molecular Weight404.89 g/mol
Exact Mass404.14
IUPAC Name[(4R,5R)-4-[(1E,3S,6Z)-7-chloro-3-hydroxyocta-1,6-dienyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESC/C(Cl)=C/CC[C@H](O)/C=C/[C@@H]1C2CC(=O)OC2C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H25ClO5/c1-14(23)6-5-9-16(24)10-11-17-18-12-21(25)27-20(18)13-19(17)28-22(26)15-7-3-2-4-8-15/h2-4,6-8,10-11,16-20,24H,5,9,12-13H2,1H3/b11-10+,14-6-/t16-,17+,18?,19+,20?/m0/s1
InChIKeyQDOJCJUAIARWNR-HNDIICKISA-N
XLogP4.00
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4R,5R)-4-[(1E,3S,6Z)-7-chloro-3-hydroxyocta-1,6-dienyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-4-[(1E,3S,6Z)-7-chloro-3-hydroxyocta-1,6-dienyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The IUPAC name of [(4R,5R)-4-[(1E,3S,6Z)-7-chloro-3-hydroxyocta-1,6-dienyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (CID 88699255) is [(4R,5R)-4-[(1E,3S,6Z)-7-chloro-3-hydroxyocta-1,6-dienyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.
What is the SMILES notation for [(4R,5R)-4-[(1E,3S,6Z)-7-chloro-3-hydroxyocta-1,6-dienyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The canonical SMILES for [(4R,5R)-4-[(1E,3S,6Z)-7-chloro-3-hydroxyocta-1,6-dienyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is C/C(Cl)=C/CC[C@H](O)/C=C/[C@@H]1C2CC(=O)OC2C[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(4R,5R)-4-[(1E,3S,6Z)-7-chloro-3-hydroxyocta-1,6-dienyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The InChIKey is QDOJCJUAIARWNR-HNDIICKISA-N. The full InChI is InChI=1S/C22H25ClO5/c1-14(23)6-5-9-16(24)10-11-17-18-12-21(25)27-20(18)13-19(17)28-22(26)15-7-3-2-4-8-15/h2-4,6-8,10-11,16-20,24H,5,9,12-13H2,1H3/b11-10+,14-6-/t16-,17+,18?,19+,20?/m0/s1.
What are the key properties of [(4R,5R)-4-[(1E,3S,6Z)-7-chloro-3-hydroxyocta-1,6-dienyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
[(4R,5R)-4-[(1E,3S,6Z)-7-chloro-3-hydroxyocta-1,6-dienyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate has a molecular weight of 404.89 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-4-[(1E,3S,6Z)-7-chloro-3-hydroxyocta-1,6-dienyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is sourced from PubChem (CID 88699255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).