[(2R,3R,4R)-3,4-dihydroxy-2-phenyl-2,3-dihydrochromen-4-yl] acetate

C17H16O5 — CID 171063194

IUPAC[(2R,3R,4R)-3,4-dihydroxy-2-phenyl-2,3-dihydrochromen-4-yl] acetate
SMILESCC(=O)O[C@]1(O)c2ccccc2O[C@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C17H16O5/c1-11(18)22-17(20)13-9-5-6-10-14(13)21-15(16(17)19)12-7-3-2-4-8-12/h2-10,15-16,19-20H,1H3/t15-,16-,17-/m1/s1
InChIKeyIABGEQYVPHWQJF-BRWVUGGUSA-N
MW300.31 g/mol
LogP1.89
Rot. Bonds2

About [(2R,3R,4R)-3,4-dihydroxy-2-phenyl-2,3-dihydrochromen-4-yl] acetate

[(2R,3R,4R)-3,4-dihydroxy-2-phenyl-2,3-dihydrochromen-4-yl] acetate (PubChem CID 171063194) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4-dihydroxy-2-phenyl-2,3-dihydrochromen-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-3,4-dihydroxy-2-phenyl-2,3-dihydrochromen-4-yl] acetate
PubChem CID171063194
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name[(2R,3R,4R)-3,4-dihydroxy-2-phenyl-2,3-dihydrochromen-4-yl] acetate
SMILESCC(=O)O[C@]1(O)c2ccccc2O[C@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C17H16O5/c1-11(18)22-17(20)13-9-5-6-10-14(13)21-15(16(17)19)12-7-3-2-4-8-12/h2-10,15-16,19-20H,1H3/t15-,16-,17-/m1/s1
InChIKeyIABGEQYVPHWQJF-BRWVUGGUSA-N
XLogP1.89
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 439503
CID 439503
CID 2733779
CID 2733779
CID 442154
CID 442154
CID 72861
CID 72861
CID 443639
CID 443639
CID 93577
CID 93577
CID 2733782
CID 2733782
CID 9824918
CID 9824918
CID 282014
CID 282014
CID 5145
CID 5145
CID 87330
CID 87330
CID 3286789
CID 3286789

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3,4-dihydroxy-2-phenyl-2,3-dihydrochromen-4-yl] acetate?
The IUPAC name of [(2R,3R,4R)-3,4-dihydroxy-2-phenyl-2,3-dihydrochromen-4-yl] acetate (CID 171063194) is [(2R,3R,4R)-3,4-dihydroxy-2-phenyl-2,3-dihydrochromen-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4R)-3,4-dihydroxy-2-phenyl-2,3-dihydrochromen-4-yl] acetate?
The canonical SMILES for [(2R,3R,4R)-3,4-dihydroxy-2-phenyl-2,3-dihydrochromen-4-yl] acetate is CC(=O)O[C@]1(O)c2ccccc2O[C@H](c2ccccc2)[C@H]1O.
What is the InChIKey of [(2R,3R,4R)-3,4-dihydroxy-2-phenyl-2,3-dihydrochromen-4-yl] acetate?
The InChIKey is IABGEQYVPHWQJF-BRWVUGGUSA-N. The full InChI is InChI=1S/C17H16O5/c1-11(18)22-17(20)13-9-5-6-10-14(13)21-15(16(17)19)12-7-3-2-4-8-12/h2-10,15-16,19-20H,1H3/t15-,16-,17-/m1/s1.
What are the key properties of [(2R,3R,4R)-3,4-dihydroxy-2-phenyl-2,3-dihydrochromen-4-yl] acetate?
[(2R,3R,4R)-3,4-dihydroxy-2-phenyl-2,3-dihydrochromen-4-yl] acetate has a molecular weight of 300.31 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-3,4-dihydroxy-2-phenyl-2,3-dihydrochromen-4-yl] acetate is sourced from PubChem (CID 171063194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).