(2S)-2-[(2R)-2-[3-(3,4-dihydroxyphenyl)propoxy]propyl]-2,3-dihydropyran-6-one

C17H22O5 — CID 134970390

IUPAC(2S)-2-[(2R)-2-[3-(3,4-dihydroxyphenyl)propoxy]propyl]-2,3-dihydropyran-6-one
SMILESC[C@H](C[C@@H]1CC=CC(=O)O1)OCCCc1ccc(O)c(O)c1
InChIInChI=1S/C17H22O5/c1-12(10-14-5-2-6-17(20)22-14)21-9-3-4-13-7-8-15(18)16(19)11-13/h2,6-8,11-12,14,18-19H,3-5,9-10H2,1H3/t12-,14+/m1/s1
InChIKeyMZNKYGYYLXCZEQ-OCCSQVGLSA-N
MW306.36 g/mol
LogP2.70
Rot. Bonds7

About (2S)-2-[(2R)-2-[3-(3,4-dihydroxyphenyl)propoxy]propyl]-2,3-dihydropyran-6-one

(2S)-2-[(2R)-2-[3-(3,4-dihydroxyphenyl)propoxy]propyl]-2,3-dihydropyran-6-one (PubChem CID 134970390) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2S)-2-[(2R)-2-[3-(3,4-dihydroxyphenyl)propoxy]propyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-2-[(2R)-2-[3-(3,4-dihydroxyphenyl)propoxy]propyl]-2,3-dihydropyran-6-one
PubChem CID134970390
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(2S)-2-[(2R)-2-[3-(3,4-dihydroxyphenyl)propoxy]propyl]-2,3-dihydropyran-6-one
SMILESC[C@H](C[C@@H]1CC=CC(=O)O1)OCCCc1ccc(O)c(O)c1
InChIInChI=1S/C17H22O5/c1-12(10-14-5-2-6-17(20)22-14)21-9-3-4-13-7-8-15(18)16(19)11-13/h2,6-8,11-12,14,18-19H,3-5,9-10H2,1H3/t12-,14+/m1/s1
InChIKeyMZNKYGYYLXCZEQ-OCCSQVGLSA-N
XLogP2.70
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate
CID 101050885
2-(4-oxopentyl)-2,3-dihydropyran-6-one
CID 85185627
[(E,2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-4-phenylbut-3-en-2-yl] acetate
CID 11808267
3-hydroxy-6-(3-propan-2-yloxypropyl)-3H-2-benzofuran-1-one
CID 166036838
3-[2-(3,4-dihydroxyphenyl)ethylimino]propanal
CID 45093038
3-(3,4-dihydroxyphenyl)propyl 2,2-dimethylbutanoate
CID 22895335
(2S)-2-[(4R)-4-methoxynonyl]-2,3-dihydropyran-6-one
CID 52953296
4-[3-(methylamino)propyl]benzene-1,2-diol
CID 14515291
4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate
CID 167431322
[1-[2-[hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl]-1-oxopropan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 74941383
(2R)-2-[(E,2R)-2,12-dihydroxynonadec-3-enyl]-2,3-dihydropyran-6-one
CID 122178737
4-(4-phenylbutyl)benzene-1,2-diol
CID 15135539

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-2-[3-(3,4-dihydroxyphenyl)propoxy]propyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-2-[(2R)-2-[3-(3,4-dihydroxyphenyl)propoxy]propyl]-2,3-dihydropyran-6-one (CID 134970390) is (2S)-2-[(2R)-2-[3-(3,4-dihydroxyphenyl)propoxy]propyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-2-[(2R)-2-[3-(3,4-dihydroxyphenyl)propoxy]propyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-2-[(2R)-2-[3-(3,4-dihydroxyphenyl)propoxy]propyl]-2,3-dihydropyran-6-one is C[C@H](C[C@@H]1CC=CC(=O)O1)OCCCc1ccc(O)c(O)c1.
What is the InChIKey of (2S)-2-[(2R)-2-[3-(3,4-dihydroxyphenyl)propoxy]propyl]-2,3-dihydropyran-6-one?
The InChIKey is MZNKYGYYLXCZEQ-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H22O5/c1-12(10-14-5-2-6-17(20)22-14)21-9-3-4-13-7-8-15(18)16(19)11-13/h2,6-8,11-12,14,18-19H,3-5,9-10H2,1H3/t12-,14+/m1/s1.
What are the key properties of (2S)-2-[(2R)-2-[3-(3,4-dihydroxyphenyl)propoxy]propyl]-2,3-dihydropyran-6-one?
(2S)-2-[(2R)-2-[3-(3,4-dihydroxyphenyl)propoxy]propyl]-2,3-dihydropyran-6-one has a molecular weight of 306.36 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-2-[3-(3,4-dihydroxyphenyl)propoxy]propyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 134970390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).