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

C20H20O11 — CID 101437825

IUPAC3,3-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
SMILESCC1(C)OC2=CC(=O)C(=O)c3c(C(=O)O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc1c32
InChIInChI=1S/C20H20O11/c1-20(2)6-3-8(29-19-17(26)16(25)15(24)10(5-21)30-19)12(18(27)28)13-11(6)9(31-20)4-7(22)14(13)23/h3-4,10,15-17,19,21,24-26H,5H2,1-2H3,(H,27,28)/t10-,15-,16+,17-,19-/m1/s1
InChIKeyIYIPRRDYXFXYFP-FQUXEWKYSA-N
MW436.37 g/mol
LogP-1.06
Rot. Bonds4

About 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

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 (PubChem CID 101437825) has the molecular formula C20H20O11 and a molecular weight of 436.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3-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
PubChem CID101437825
Molecular FormulaC20H20O11
Molecular Weight436.37 g/mol
Exact Mass436.10
IUPAC Name3,3-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
SMILESCC1(C)OC2=CC(=O)C(=O)c3c(C(=O)O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc1c32
InChIInChI=1S/C20H20O11/c1-20(2)6-3-8(29-19-17(26)16(25)15(24)10(5-21)30-19)12(18(27)28)13-11(6)9(31-20)4-7(22)14(13)23/h3-4,10,15-17,19,21,24-26H,5H2,1-2H3,(H,27,28)/t10-,15-,16+,17-,19-/m1/s1
InChIKeyIYIPRRDYXFXYFP-FQUXEWKYSA-N
XLogP-1.06
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 5-1.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

1-[2,4-dihydroxy-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 124869947
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 14132337
3,8-dihydroxy-1-methyl-9,10-dioxo-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid
CID 38357755
2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 67090935
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[5-methyl-2-(2,4,4,7-tetramethyl-3H-chromen-2-yl)phenoxy]oxane-3,4,5-triol
CID 139969553
2-hydroxy-6-methyl-4-[(4S)-3,4,5-trihydroxy-6-[[(4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoic acid
CID 135023250
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
(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
2-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 162908100
1-hydroxy-2,8,10,10-tetramethyl-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-one
CID 146683959
(9S)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
CID 162963310
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OC2=CC(=O)C(=O)c3c(C(=O)O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc1c32.
What is the InChIKey of 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?
The InChIKey is IYIPRRDYXFXYFP-FQUXEWKYSA-N. The full InChI is InChI=1S/C20H20O11/c1-20(2)6-3-8(29-19-17(26)16(25)15(24)10(5-21)30-19)12(18(27)28)13-11(6)9(31-20)4-7(22)14(13)23/h3-4,10,15-17,19,21,24-26H,5H2,1-2H3,(H,27,28)/t10-,15-,16+,17-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 436.37 g/mol, XLogP of -1.06, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101437825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).