(3aR,4R)-4-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C19H22ClO6P — CID 59878869

IUPAC(3aR,4R)-4-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@H]2C(CC(OP)[C@@H]2/C=C/C2(COc3cccc(Cl)c3)OCCO2)O1
InChIInChI=1S/C19H22ClO6P/c20-12-2-1-3-13(8-12)22-11-19(23-6-7-24-19)5-4-14-15-9-18(21)25-16(15)10-17(14)26-27/h1-5,8,14-17H,6-7,9-11,27H2/b5-4+/t14-,15-,16?,17?/m1/s1
InChIKeyGXYZKLRTSAARKH-UKOWANIOSA-N
MW412.81 g/mol
LogP3.14
Rot. Bonds6

About (3aR,4R)-4-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R)-4-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 59878869) has the molecular formula C19H22ClO6P and a molecular weight of 412.81 g/mol. Its IUPAC name is (3aR,4R)-4-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R)-4-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID59878869
Molecular FormulaC19H22ClO6P
Molecular Weight412.81 g/mol
Exact Mass412.08
IUPAC Name(3aR,4R)-4-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@H]2C(CC(OP)[C@@H]2/C=C/C2(COc3cccc(Cl)c3)OCCO2)O1
InChIInChI=1S/C19H22ClO6P/c20-12-2-1-3-13(8-12)22-11-19(23-6-7-24-19)5-4-14-15-9-18(21)25-16(15)10-17(14)26-27/h1-5,8,14-17H,6-7,9-11,27H2/b5-4+/t14-,15-,16?,17?/m1/s1
InChIKeyGXYZKLRTSAARKH-UKOWANIOSA-N
XLogP3.14
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.81
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4R)-4-[2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 91214292
(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-2-[2-(naphthalen-2-yloxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 15199841
[(3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 22803355
[(3aS,4R,5S,6aS)-4-[(Z,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 129438129
(3aR,4R,5R,6aS)-4-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 14333400
(3aR,4R)-5-phosphanyloxy-4-[3-phosphanyloxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 90858086
(3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22951510
3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-[(E)-hept-2-enyl]-4-methylcyclopentan-1-ol
CID 22951516
(E)-7-[(1S,2R,3R,5S)-2-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 166639185
(1S,2R,3R,4S)-3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-4-fluoro-2-[(Z)-hept-2-enyl]cyclopentan-1-ol
CID 59878882
3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-4-fluoro-2-[(E)-hept-2-enyl]cyclopentan-1-ol
CID 22951517
[(3aR,4R,5R)-2-oxo-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 90896094

Frequently Asked Questions

What is the IUPAC name of (3aR,4R)-4-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R)-4-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 59878869) is (3aR,4R)-4-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R)-4-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R)-4-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1C[C@H]2C(CC(OP)[C@@H]2/C=C/C2(COc3cccc(Cl)c3)OCCO2)O1.
What is the InChIKey of (3aR,4R)-4-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is GXYZKLRTSAARKH-UKOWANIOSA-N. The full InChI is InChI=1S/C19H22ClO6P/c20-12-2-1-3-13(8-12)22-11-19(23-6-7-24-19)5-4-14-15-9-18(21)25-16(15)10-17(14)26-27/h1-5,8,14-17H,6-7,9-11,27H2/b5-4+/t14-,15-,16?,17?/m1/s1.
What are the key properties of (3aR,4R)-4-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R)-4-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 412.81 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R)-4-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 59878869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).