(3S,4R)-3-[(2S,3R,4S,5S,6R)-6-[(3,4-dimethylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one

C24H28O9 — CID 122232245

IUPAC(3S,4R)-3-[(2S,3R,4S,5S,6R)-6-[(3,4-dimethylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one
SMILESC=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@@H]1O[C@H](COc2ccc(C)c(C)c2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H28O9/c1-4-15-16-7-8-29-22(28)17(16)10-31-23(15)33-24-21(27)20(26)19(25)18(32-24)11-30-14-6-5-12(2)13(3)9-14/h4-7,9-10,15,18-21,23-27H,1,8,11H2,2-3H3/t15-,18-,19-,20+,21-,23+,24+/m1/s1
InChIKeyQERBOKUAPBPZSX-JFMGLJEISA-N
MW460.48 g/mol
LogP1.03
Rot. Bonds6

About (3S,4R)-3-[(2S,3R,4S,5S,6R)-6-[(3,4-dimethylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one

(3S,4R)-3-[(2S,3R,4S,5S,6R)-6-[(3,4-dimethylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one (PubChem CID 122232245) has the molecular formula C24H28O9 and a molecular weight of 460.48 g/mol. Its IUPAC name is (3S,4R)-3-[(2S,3R,4S,5S,6R)-6-[(3,4-dimethylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one.

Molecular Properties

Compound Name(3S,4R)-3-[(2S,3R,4S,5S,6R)-6-[(3,4-dimethylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one
PubChem CID122232245
Molecular FormulaC24H28O9
Molecular Weight460.48 g/mol
Exact Mass460.17
IUPAC Name(3S,4R)-3-[(2S,3R,4S,5S,6R)-6-[(3,4-dimethylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one
SMILESC=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@@H]1O[C@H](COc2ccc(C)c(C)c2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H28O9/c1-4-15-16-7-8-29-22(28)17(16)10-31-23(15)33-24-21(27)20(26)19(25)18(32-24)11-30-14-6-5-12(2)13(3)9-14/h4-7,9-10,15,18-21,23-27H,1,8,11H2,2-3H3/t15-,18-,19-,20+,21-,23+,24+/m1/s1
InChIKeyQERBOKUAPBPZSX-JFMGLJEISA-N
XLogP1.03
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,4R)-3-[(2S,3R,4S,5S,6R)-6-[(3,4-dimethylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one with MolForge

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Related Compounds

(3S,4S)-4-ethenyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one
CID 124680376
[(2R,3S,4R,5R,6S)-2-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate
CID 163099201
2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 2844791
(2R,3R,4R,5R,6S)-2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 1379856
(2S,3R,4R,5S,6S)-2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7071601
5-ethenyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydropyrano[3,4-c]pyran-1,3-dione
CID 71585131
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-methylbenzoyl)oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbenzoate
CID 53319656
5-[(3,4-dimethylphenoxy)methyl]oxolane-2-carboxylic acid
CID 62299571
2-[(6-hydroxy-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163008869
(2S,3R,4S,5S,6R)-2-[[(1S,4aS,7S,7aS)-7-(hydroxymethyl)-4-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 21123538
4-ethenyl-7-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-6-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-8-one
CID 73240854
4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
CID 2227623

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(2S,3R,4S,5S,6R)-6-[(3,4-dimethylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one?
The IUPAC name of (3S,4R)-3-[(2S,3R,4S,5S,6R)-6-[(3,4-dimethylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one (CID 122232245) is (3S,4R)-3-[(2S,3R,4S,5S,6R)-6-[(3,4-dimethylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one.
What is the SMILES notation for (3S,4R)-3-[(2S,3R,4S,5S,6R)-6-[(3,4-dimethylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one?
The canonical SMILES for (3S,4R)-3-[(2S,3R,4S,5S,6R)-6-[(3,4-dimethylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one is C=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@@H]1O[C@H](COc2ccc(C)c(C)c2)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3S,4R)-3-[(2S,3R,4S,5S,6R)-6-[(3,4-dimethylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one?
The InChIKey is QERBOKUAPBPZSX-JFMGLJEISA-N. The full InChI is InChI=1S/C24H28O9/c1-4-15-16-7-8-29-22(28)17(16)10-31-23(15)33-24-21(27)20(26)19(25)18(32-24)11-30-14-6-5-12(2)13(3)9-14/h4-7,9-10,15,18-21,23-27H,1,8,11H2,2-3H3/t15-,18-,19-,20+,21-,23+,24+/m1/s1.
What are the key properties of (3S,4R)-3-[(2S,3R,4S,5S,6R)-6-[(3,4-dimethylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one?
(3S,4R)-3-[(2S,3R,4S,5S,6R)-6-[(3,4-dimethylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one has a molecular weight of 460.48 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(2S,3R,4S,5S,6R)-6-[(3,4-dimethylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one is sourced from PubChem (CID 122232245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).