[(E,2S,3R)-5-[(2R,3S,3aS,7aS)-3-hydroxy-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-2-yl]-3-hydroxypent-4-en-2-yl] benzoate

C19H20O7 — CID 52920721

IUPAC[(E,2S,3R)-5-[(2R,3S,3aS,7aS)-3-hydroxy-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-2-yl]-3-hydroxypent-4-en-2-yl] benzoate
SMILESC[C@H](OC(=O)c1ccccc1)[C@H](O)/C=C/[C@H]1O[C@H]2C=CC(=O)O[C@H]2[C@H]1O
InChIInChI=1S/C19H20O7/c1-11(24-19(23)12-5-3-2-4-6-12)13(20)7-8-14-17(22)18-15(25-14)9-10-16(21)26-18/h2-11,13-15,17-18,20,22H,1H3/b8-7+/t11-,13+,14+,15-,17-,18+/m0/s1
InChIKeyGFGOREOOTIVQEM-JTIANQJDSA-N
MW360.36 g/mol
LogP0.76
Rot. Bonds5

About [(E,2S,3R)-5-[(2R,3S,3aS,7aS)-3-hydroxy-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-2-yl]-3-hydroxypent-4-en-2-yl] benzoate

[(E,2S,3R)-5-[(2R,3S,3aS,7aS)-3-hydroxy-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-2-yl]-3-hydroxypent-4-en-2-yl] benzoate (PubChem CID 52920721) has the molecular formula C19H20O7 and a molecular weight of 360.36 g/mol. Its IUPAC name is [(E,2S,3R)-5-[(2R,3S,3aS,7aS)-3-hydroxy-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-2-yl]-3-hydroxypent-4-en-2-yl] benzoate.

Molecular Properties

Compound Name[(E,2S,3R)-5-[(2R,3S,3aS,7aS)-3-hydroxy-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-2-yl]-3-hydroxypent-4-en-2-yl] benzoate
PubChem CID52920721
Molecular FormulaC19H20O7
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC Name[(E,2S,3R)-5-[(2R,3S,3aS,7aS)-3-hydroxy-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-2-yl]-3-hydroxypent-4-en-2-yl] benzoate
SMILESC[C@H](OC(=O)c1ccccc1)[C@H](O)/C=C/[C@H]1O[C@H]2C=CC(=O)O[C@H]2[C@H]1O
InChIInChI=1S/C19H20O7/c1-11(24-19(23)12-5-3-2-4-6-12)13(20)7-8-14-17(22)18-15(25-14)9-10-16(21)26-18/h2-11,13-15,17-18,20,22H,1H3/b8-7+/t11-,13+,14+,15-,17-,18+/m0/s1
InChIKeyGFGOREOOTIVQEM-JTIANQJDSA-N
XLogP0.76
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R)-1-[(2S,3R,3aR,7aR)-3-hydroxy-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-2-yl]-4-acetyloxypent-1-en-3-yl] benzoate
CID 162885470
(2S,3R,3aR,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one
CID 51415619
(2R,3R,4S,4aR,8aR)-4-hydroxy-3-iodo-2-methoxy-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-b]pyran-6-one
CID 10358991
[(2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]propyl] benzoate
CID 46189048
(3-benzoyloxy-4-methylpentan-2-yl) benzoate
CID 14043639
1,1-dimethoxypropan-2-yl benzoate
CID 163440467
[(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate
CID 134930488
[(2S)-pentan-2-yl] benzoate
CID 101019298
[(1S)-1-[(2R,3S)-3-phenyloxiran-2-yl]ethyl] benzoate
CID 135903539
2-benzoyloxy-2-chloroacetic acid
CID 173354746
[(E,2S,3R,6S,7S)-3-acetyloxy-6,7-dihydroxy-7-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate
CID 163071586
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-5-[(2R,3S,3aS,7aS)-3-hydroxy-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-2-yl]-3-hydroxypent-4-en-2-yl] benzoate?
The IUPAC name of [(E,2S,3R)-5-[(2R,3S,3aS,7aS)-3-hydroxy-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-2-yl]-3-hydroxypent-4-en-2-yl] benzoate (CID 52920721) is [(E,2S,3R)-5-[(2R,3S,3aS,7aS)-3-hydroxy-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-2-yl]-3-hydroxypent-4-en-2-yl] benzoate.
What is the SMILES notation for [(E,2S,3R)-5-[(2R,3S,3aS,7aS)-3-hydroxy-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-2-yl]-3-hydroxypent-4-en-2-yl] benzoate?
The canonical SMILES for [(E,2S,3R)-5-[(2R,3S,3aS,7aS)-3-hydroxy-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-2-yl]-3-hydroxypent-4-en-2-yl] benzoate is C[C@H](OC(=O)c1ccccc1)[C@H](O)/C=C/[C@H]1O[C@H]2C=CC(=O)O[C@H]2[C@H]1O.
What is the InChIKey of [(E,2S,3R)-5-[(2R,3S,3aS,7aS)-3-hydroxy-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-2-yl]-3-hydroxypent-4-en-2-yl] benzoate?
The InChIKey is GFGOREOOTIVQEM-JTIANQJDSA-N. The full InChI is InChI=1S/C19H20O7/c1-11(24-19(23)12-5-3-2-4-6-12)13(20)7-8-14-17(22)18-15(25-14)9-10-16(21)26-18/h2-11,13-15,17-18,20,22H,1H3/b8-7+/t11-,13+,14+,15-,17-,18+/m0/s1.
What are the key properties of [(E,2S,3R)-5-[(2R,3S,3aS,7aS)-3-hydroxy-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-2-yl]-3-hydroxypent-4-en-2-yl] benzoate?
[(E,2S,3R)-5-[(2R,3S,3aS,7aS)-3-hydroxy-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-2-yl]-3-hydroxypent-4-en-2-yl] benzoate has a molecular weight of 360.36 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-5-[(2R,3S,3aS,7aS)-3-hydroxy-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-2-yl]-3-hydroxypent-4-en-2-yl] benzoate is sourced from PubChem (CID 52920721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).