(1R,2S,3R,6S,8R,9R)-2,3-dihydroxy-8-(4-methoxyphenyl)-7,12,13-trioxatricyclo[7.3.1.01,6]tridecan-4-one

C17H20O7 — CID 135024111

IUPAC(1R,2S,3R,6S,8R,9R)-2,3-dihydroxy-8-(4-methoxyphenyl)-7,12,13-trioxatricyclo[7.3.1.01,6]tridecan-4-one
SMILESCOc1ccc([C@H]2O[C@H]3CC(=O)[C@H](O)[C@H](O)[C@]34OCC[C@H]2O4)cc1
InChIInChI=1S/C17H20O7/c1-21-10-4-2-9(3-5-10)15-12-6-7-22-17(24-12)13(23-15)8-11(18)14(19)16(17)20/h2-5,12-16,19-20H,6-8H2,1H3/t12-,13+,14+,15-,16+,17+/m1/s1
InChIKeyJAKWLFXHDYVPAG-GGUVTUNTSA-N
MW336.34 g/mol
LogP0.33
Rot. Bonds2

About (1R,2S,3R,6S,8R,9R)-2,3-dihydroxy-8-(4-methoxyphenyl)-7,12,13-trioxatricyclo[7.3.1.01,6]tridecan-4-one

(1R,2S,3R,6S,8R,9R)-2,3-dihydroxy-8-(4-methoxyphenyl)-7,12,13-trioxatricyclo[7.3.1.01,6]tridecan-4-one (PubChem CID 135024111) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is (1R,2S,3R,6S,8R,9R)-2,3-dihydroxy-8-(4-methoxyphenyl)-7,12,13-trioxatricyclo[7.3.1.01,6]tridecan-4-one.

Molecular Properties

Compound Name(1R,2S,3R,6S,8R,9R)-2,3-dihydroxy-8-(4-methoxyphenyl)-7,12,13-trioxatricyclo[7.3.1.01,6]tridecan-4-one
PubChem CID135024111
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Name(1R,2S,3R,6S,8R,9R)-2,3-dihydroxy-8-(4-methoxyphenyl)-7,12,13-trioxatricyclo[7.3.1.01,6]tridecan-4-one
SMILESCOc1ccc([C@H]2O[C@H]3CC(=O)[C@H](O)[C@H](O)[C@]34OCC[C@H]2O4)cc1
InChIInChI=1S/C17H20O7/c1-21-10-4-2-9(3-5-10)15-12-6-7-22-17(24-12)13(23-15)8-11(18)14(19)16(17)20/h2-5,12-16,19-20H,6-8H2,1H3/t12-,13+,14+,15-,16+,17+/m1/s1
InChIKeyJAKWLFXHDYVPAG-GGUVTUNTSA-N
XLogP0.33
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,2S,3R,6S,8R,9R)-2,3-dihydroxy-8-(4-methoxyphenyl)-7,12,13-trioxatricyclo[7.3.1.01,6]tridecan-4-one with MolForge

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Related Compounds

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(2R,3R)-2-(4-methoxyphenyl)-3-(2-methylprop-1-enyl)oxirane
CID 15473511
(3S)-3-(4-methoxyphenyl)oxolan-2-one
CID 124514698
tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 15315317
tert-butyl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 135529667
2-(4-methoxyphenyl)oxolane-3-carbaldehyde
CID 2763136
1-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]ethanone
CID 11031862
methyl 2-[(6aR)-5-(4-methoxyphenyl)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]prop-2-enoate
CID 58794648
(3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 70046943
(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 14156215
(3S,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 70047231

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6S,8R,9R)-2,3-dihydroxy-8-(4-methoxyphenyl)-7,12,13-trioxatricyclo[7.3.1.01,6]tridecan-4-one?
The IUPAC name of (1R,2S,3R,6S,8R,9R)-2,3-dihydroxy-8-(4-methoxyphenyl)-7,12,13-trioxatricyclo[7.3.1.01,6]tridecan-4-one (CID 135024111) is (1R,2S,3R,6S,8R,9R)-2,3-dihydroxy-8-(4-methoxyphenyl)-7,12,13-trioxatricyclo[7.3.1.01,6]tridecan-4-one.
What is the SMILES notation for (1R,2S,3R,6S,8R,9R)-2,3-dihydroxy-8-(4-methoxyphenyl)-7,12,13-trioxatricyclo[7.3.1.01,6]tridecan-4-one?
The canonical SMILES for (1R,2S,3R,6S,8R,9R)-2,3-dihydroxy-8-(4-methoxyphenyl)-7,12,13-trioxatricyclo[7.3.1.01,6]tridecan-4-one is COc1ccc([C@H]2O[C@H]3CC(=O)[C@H](O)[C@H](O)[C@]34OCC[C@H]2O4)cc1.
What is the InChIKey of (1R,2S,3R,6S,8R,9R)-2,3-dihydroxy-8-(4-methoxyphenyl)-7,12,13-trioxatricyclo[7.3.1.01,6]tridecan-4-one?
The InChIKey is JAKWLFXHDYVPAG-GGUVTUNTSA-N. The full InChI is InChI=1S/C17H20O7/c1-21-10-4-2-9(3-5-10)15-12-6-7-22-17(24-12)13(23-15)8-11(18)14(19)16(17)20/h2-5,12-16,19-20H,6-8H2,1H3/t12-,13+,14+,15-,16+,17+/m1/s1.
What are the key properties of (1R,2S,3R,6S,8R,9R)-2,3-dihydroxy-8-(4-methoxyphenyl)-7,12,13-trioxatricyclo[7.3.1.01,6]tridecan-4-one?
(1R,2S,3R,6S,8R,9R)-2,3-dihydroxy-8-(4-methoxyphenyl)-7,12,13-trioxatricyclo[7.3.1.01,6]tridecan-4-one has a molecular weight of 336.34 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,6S,8R,9R)-2,3-dihydroxy-8-(4-methoxyphenyl)-7,12,13-trioxatricyclo[7.3.1.01,6]tridecan-4-one is sourced from PubChem (CID 135024111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).