7-[(6R)-7-hydroxy-3,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoxy]chromen-2-one

C25H34O10 — CID 163077261

IUPAC7-[(6R)-7-hydroxy-3,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoxy]chromen-2-one
SMILESCC(=CCOc1ccc2ccc(=O)oc2c1)CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O
InChIInChI=1S/C25H34O10/c1-14(10-11-32-16-7-5-15-6-9-20(27)33-17(15)12-16)4-8-19(25(2,3)31)35-24-23(30)22(29)21(28)18(13-26)34-24/h5-7,9-10,12,18-19,21-24,26,28-31H,4,8,11,13H2,1-3H3/t18-,19-,21-,22+,23-,24+/m1/s1
InChIKeyFHSVEVZRJJWBAP-PPCJEFKDSA-N
MW494.54 g/mol
LogP0.85
Rot. Bonds10

About 7-[(6R)-7-hydroxy-3,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoxy]chromen-2-one

7-[(6R)-7-hydroxy-3,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoxy]chromen-2-one (PubChem CID 163077261) has the molecular formula C25H34O10 and a molecular weight of 494.54 g/mol. Its IUPAC name is 7-[(6R)-7-hydroxy-3,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoxy]chromen-2-one.

Molecular Properties

Compound Name7-[(6R)-7-hydroxy-3,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoxy]chromen-2-one
PubChem CID163077261
Molecular FormulaC25H34O10
Molecular Weight494.54 g/mol
Exact Mass494.22
IUPAC Name7-[(6R)-7-hydroxy-3,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoxy]chromen-2-one
SMILESCC(=CCOc1ccc2ccc(=O)oc2c1)CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O
InChIInChI=1S/C25H34O10/c1-14(10-11-32-16-7-5-15-6-9-20(27)33-17(15)12-16)4-8-19(25(2,3)31)35-24-23(30)22(29)21(28)18(13-26)34-24/h5-7,9-10,12,18-19,21-24,26,28-31H,4,8,11,13H2,1-3H3/t18-,19-,21-,22+,23-,24+/m1/s1
InChIKeyFHSVEVZRJJWBAP-PPCJEFKDSA-N
XLogP0.85
TPSA159.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 50.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-[(6R)-7-hydroxy-3,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoxy]chromen-2-one with MolForge

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Related Compounds

7-[(6R)-7-hydroxy-3,7-dimethyl-6-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoxy]chromen-2-one
CID 163077260
[(6E,10E)-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-6,10-dien-2-yl] acetate
CID 102147309
7-hydroxy-6-[3-hydroxy-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one
CID 162961091
7-[(10S,11S)-10,11,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one
CID 162810605
7-(7-ethoxy-6-hydroxy-3,7-dimethyloct-2-enoxy)chromen-2-one
CID 129316808
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one
CID 145196276
7-(3,7-dimethyl-6-oxooct-2-enoxy)chromen-2-one
CID 163000554
(2S,3R,4S,5S,6S)-2-[(3R,6E,10S)-2,10-dihydroxy-2,6,10-trimethyldodeca-6,11-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163012304
7-[(2E,5E,7S,10R)-7,10,11-trihydroxy-3,7,11-trimethyldodeca-2,5-dienoxy]chromen-2-one
CID 125416430
2-(hydroxymethyl)-6-[(6E,10E)-2-hydroxy-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-6,10,15-trien-3-yl]oxyoxane-3,4,5-triol
CID 131752673
7-[(8R)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
CID 163036218
7-(5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)chromen-2-one
CID 73081509

Frequently Asked Questions

What is the IUPAC name of 7-[(6R)-7-hydroxy-3,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoxy]chromen-2-one?
The IUPAC name of 7-[(6R)-7-hydroxy-3,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoxy]chromen-2-one (CID 163077261) is 7-[(6R)-7-hydroxy-3,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoxy]chromen-2-one.
What is the SMILES notation for 7-[(6R)-7-hydroxy-3,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoxy]chromen-2-one?
The canonical SMILES for 7-[(6R)-7-hydroxy-3,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoxy]chromen-2-one is CC(=CCOc1ccc2ccc(=O)oc2c1)CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O.
What is the InChIKey of 7-[(6R)-7-hydroxy-3,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoxy]chromen-2-one?
The InChIKey is FHSVEVZRJJWBAP-PPCJEFKDSA-N. The full InChI is InChI=1S/C25H34O10/c1-14(10-11-32-16-7-5-15-6-9-20(27)33-17(15)12-16)4-8-19(25(2,3)31)35-24-23(30)22(29)21(28)18(13-26)34-24/h5-7,9-10,12,18-19,21-24,26,28-31H,4,8,11,13H2,1-3H3/t18-,19-,21-,22+,23-,24+/m1/s1.
What are the key properties of 7-[(6R)-7-hydroxy-3,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoxy]chromen-2-one?
7-[(6R)-7-hydroxy-3,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoxy]chromen-2-one has a molecular weight of 494.54 g/mol, XLogP of 0.85, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6R)-7-hydroxy-3,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoxy]chromen-2-one is sourced from PubChem (CID 163077261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).