7,7-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,8-dihydrofuro[3,4-f]chromene-3,9-dione

C19H22O10 — CID 163190573

IUPAC7,7-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,8-dihydrofuro[3,4-f]chromene-3,9-dione
SMILESCC1(C)CC(=O)c2c(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c2COC3=O)O1
InChIInChI=1S/C19H22O10/c1-19(2)4-8(21)12-7-6-26-17(25)13(7)9(3-10(12)29-19)27-18-16(24)15(23)14(22)11(5-20)28-18/h3,11,14-16,18,20,22-24H,4-6H2,1-2H3/t11-,14-,15+,16-,18-/m1/s1
InChIKeyRJFOVTLGBTZIMU-AJZPPWIDSA-N
MW410.38 g/mol
LogP-0.72
Rot. Bonds3

About 7,7-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,8-dihydrofuro[3,4-f]chromene-3,9-dione

7,7-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,8-dihydrofuro[3,4-f]chromene-3,9-dione (PubChem CID 163190573) has the molecular formula C19H22O10 and a molecular weight of 410.38 g/mol. Its IUPAC name is 7,7-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,8-dihydrofuro[3,4-f]chromene-3,9-dione.

Molecular Properties

Compound Name7,7-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,8-dihydrofuro[3,4-f]chromene-3,9-dione
PubChem CID163190573
Molecular FormulaC19H22O10
Molecular Weight410.38 g/mol
Exact Mass410.12
IUPAC Name7,7-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,8-dihydrofuro[3,4-f]chromene-3,9-dione
SMILESCC1(C)CC(=O)c2c(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c2COC3=O)O1
InChIInChI=1S/C19H22O10/c1-19(2)4-8(21)12-7-6-26-17(25)13(7)9(3-10(12)29-19)27-18-16(24)15(23)14(22)11(5-20)28-18/h3,11,14-16,18,20,22-24H,4-6H2,1-2H3/t11-,14-,15+,16-,18-/m1/s1
InChIKeyRJFOVTLGBTZIMU-AJZPPWIDSA-N
XLogP-0.72
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 7,7-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,8-dihydrofuro[3,4-f]chromene-3,9-dione with MolForge

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Related Compounds

5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-2-benzofuran-1-one
CID 73352637
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
7-methoxy-2-phenyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 67187397
(3R)-5-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
CID 156581496
(3R)-3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-4-one
CID 162969951
4-[[7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-9-(4-methoxyphenyl)-3H-benzo[f][2]benzofuran-1-one
CID 130376612
3,3-dimethyl-9,10-dioxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene-7-carboxylic acid
CID 101437825
1-[5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-yl]ethanone
CID 156581126
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 163077044
2-(4-hydroxyphenyl)-5,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3-dihydrochromen-4-one
CID 42607912

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,8-dihydrofuro[3,4-f]chromene-3,9-dione?
The IUPAC name of 7,7-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,8-dihydrofuro[3,4-f]chromene-3,9-dione (CID 163190573) is 7,7-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,8-dihydrofuro[3,4-f]chromene-3,9-dione.
What is the SMILES notation for 7,7-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,8-dihydrofuro[3,4-f]chromene-3,9-dione?
The canonical SMILES for 7,7-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,8-dihydrofuro[3,4-f]chromene-3,9-dione is CC1(C)CC(=O)c2c(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c2COC3=O)O1.
What is the InChIKey of 7,7-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,8-dihydrofuro[3,4-f]chromene-3,9-dione?
The InChIKey is RJFOVTLGBTZIMU-AJZPPWIDSA-N. The full InChI is InChI=1S/C19H22O10/c1-19(2)4-8(21)12-7-6-26-17(25)13(7)9(3-10(12)29-19)27-18-16(24)15(23)14(22)11(5-20)28-18/h3,11,14-16,18,20,22-24H,4-6H2,1-2H3/t11-,14-,15+,16-,18-/m1/s1.
What are the key properties of 7,7-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,8-dihydrofuro[3,4-f]chromene-3,9-dione?
7,7-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,8-dihydrofuro[3,4-f]chromene-3,9-dione has a molecular weight of 410.38 g/mol, XLogP of -0.72, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,8-dihydrofuro[3,4-f]chromene-3,9-dione is sourced from PubChem (CID 163190573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).