[(3aR,4R,5R,6aS)-4-(4-chloro-2-methylidenebutyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

C19H21ClO4 — CID 166447291

IUPAC[(3aR,4R,5R,6aS)-4-(4-chloro-2-methylidenebutyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESC=C(CCCl)C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C19H21ClO4/c1-12(7-8-20)9-14-15-10-18(21)23-16(15)11-17(14)24-19(22)13-5-3-2-4-6-13/h2-6,14-17H,1,7-11H2/t14-,15-,16+,17-/m1/s1
InChIKeyNGVWIUOWHWTROX-WCXIOVBPSA-N
MW348.83 g/mol
LogP3.74
Rot. Bonds6

About [(3aR,4R,5R,6aS)-4-(4-chloro-2-methylidenebutyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

[(3aR,4R,5R,6aS)-4-(4-chloro-2-methylidenebutyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (PubChem CID 166447291) has the molecular formula C19H21ClO4 and a molecular weight of 348.83 g/mol. Its IUPAC name is [(3aR,4R,5R,6aS)-4-(4-chloro-2-methylidenebutyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.

Molecular Properties

Compound Name[(3aR,4R,5R,6aS)-4-(4-chloro-2-methylidenebutyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
PubChem CID166447291
Molecular FormulaC19H21ClO4
Molecular Weight348.83 g/mol
Exact Mass348.11
IUPAC Name[(3aR,4R,5R,6aS)-4-(4-chloro-2-methylidenebutyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESC=C(CCCl)C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C19H21ClO4/c1-12(7-8-20)9-14-15-10-18(21)23-16(15)11-17(14)24-19(22)13-5-3-2-4-6-13/h2-6,14-17H,1,7-11H2/t14-,15-,16+,17-/m1/s1
InChIKeyNGVWIUOWHWTROX-WCXIOVBPSA-N
XLogP3.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3aR)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 68522348
[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxopropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 22801854
[(3aS,4R,5S,6aR)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl benzoate
CID 102356845
[(3aR,5R,6aS)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 73357585
[(3aS,4R,5S,6aS)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 23850607
[(3aS,4R,5R,6aR)-4-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 20655961
[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxoprop-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 88807731
[(3aR,4R,5R,6aR)-4-(oxiran-2-ylmethoxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 20655960
[(4R)-4-(3-hydroxy-5-phenylpentyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 157176988
[4-(4,4-difluoro-3-oxooctyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 20672793
[(4R)-4-(4-methyl-3-oxooctyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 59963427
[(3aS,4R,5S,6aR)-2-oxo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 127264464

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,6aS)-4-(4-chloro-2-methylidenebutyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The IUPAC name of [(3aR,4R,5R,6aS)-4-(4-chloro-2-methylidenebutyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (CID 166447291) is [(3aR,4R,5R,6aS)-4-(4-chloro-2-methylidenebutyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.
What is the SMILES notation for [(3aR,4R,5R,6aS)-4-(4-chloro-2-methylidenebutyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The canonical SMILES for [(3aR,4R,5R,6aS)-4-(4-chloro-2-methylidenebutyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is C=C(CCCl)C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3aR,4R,5R,6aS)-4-(4-chloro-2-methylidenebutyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The InChIKey is NGVWIUOWHWTROX-WCXIOVBPSA-N. The full InChI is InChI=1S/C19H21ClO4/c1-12(7-8-20)9-14-15-10-18(21)23-16(15)11-17(14)24-19(22)13-5-3-2-4-6-13/h2-6,14-17H,1,7-11H2/t14-,15-,16+,17-/m1/s1.
What are the key properties of [(3aR,4R,5R,6aS)-4-(4-chloro-2-methylidenebutyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
[(3aR,4R,5R,6aS)-4-(4-chloro-2-methylidenebutyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate has a molecular weight of 348.83 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R,6aS)-4-(4-chloro-2-methylidenebutyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is sourced from PubChem (CID 166447291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).