9-(hydroxymethyl)-8-methoxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-4-one

C17H26O10 — CID 13195889

IUPAC9-(hydroxymethyl)-8-methoxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-4-one
SMILESCOC1OC2(C)CC(=O)C3CC2(OC2OC(CO)C(O)C(O)C2O)C13CO
InChIInChI=1S/C17H26O10/c1-15-4-8(20)7-3-17(15,16(7,6-19)14(24-2)27-15)26-13-12(23)11(22)10(21)9(5-18)25-13/h7,9-14,18-19,21-23H,3-6H2,1-2H3
InChIKeyFICAFDZLGACQCA-UHFFFAOYSA-N
MW390.39 g/mol
LogP-2.73
Rot. Bonds5

About 9-(hydroxymethyl)-8-methoxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-4-one

9-(hydroxymethyl)-8-methoxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-4-one (PubChem CID 13195889) has the molecular formula C17H26O10 and a molecular weight of 390.39 g/mol. Its IUPAC name is 9-(hydroxymethyl)-8-methoxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-4-one.

Molecular Properties

Compound Name9-(hydroxymethyl)-8-methoxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-4-one
PubChem CID13195889
Molecular FormulaC17H26O10
Molecular Weight390.39 g/mol
Exact Mass390.15
IUPAC Name9-(hydroxymethyl)-8-methoxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-4-one
SMILESCOC1OC2(C)CC(=O)C3CC2(OC2OC(CO)C(O)C(O)C2O)C13CO
InChIInChI=1S/C17H26O10/c1-15-4-8(20)7-3-17(15,16(7,6-19)14(24-2)27-15)26-13-12(23)11(22)10(21)9(5-18)25-13/h7,9-14,18-19,21-23H,3-6H2,1-2H3
InChIKeyFICAFDZLGACQCA-UHFFFAOYSA-N
XLogP-2.73
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 5-2.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 9-(hydroxymethyl)-8-methoxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-4-one with MolForge

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Related Compounds

[8-methoxy-6-methyl-4-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate
CID 73211590
[(2R,3S,4S,5R,6S)-6-[[(1S,3S,6S,8S,9S)-9-(benzoyloxymethyl)-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 46883512
[8-[[6-[[2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyl-4-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate
CID 75033584
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4,5-tetrol
CID 175420137
(2R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89334759
(2R,3R,4S,5R,6R)-2-(hydroxy(113C)methyl)-6-methoxy(2,3-13C2)oxane-3,4,5-triol
CID 101247773
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 160867169
(2S,3S,4R,5R,6S,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 90760723
(3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 132769952
(6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89221036
(2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 101497446
(2S,3S,4R,5S,6S)-2-[(2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-methoxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163050257

Frequently Asked Questions

What is the IUPAC name of 9-(hydroxymethyl)-8-methoxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-4-one?
The IUPAC name of 9-(hydroxymethyl)-8-methoxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-4-one (CID 13195889) is 9-(hydroxymethyl)-8-methoxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-4-one.
What is the SMILES notation for 9-(hydroxymethyl)-8-methoxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-4-one?
The canonical SMILES for 9-(hydroxymethyl)-8-methoxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-4-one is COC1OC2(C)CC(=O)C3CC2(OC2OC(CO)C(O)C(O)C2O)C13CO.
What is the InChIKey of 9-(hydroxymethyl)-8-methoxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-4-one?
The InChIKey is FICAFDZLGACQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O10/c1-15-4-8(20)7-3-17(15,16(7,6-19)14(24-2)27-15)26-13-12(23)11(22)10(21)9(5-18)25-13/h7,9-14,18-19,21-23H,3-6H2,1-2H3.
What are the key properties of 9-(hydroxymethyl)-8-methoxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-4-one?
9-(hydroxymethyl)-8-methoxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-4-one has a molecular weight of 390.39 g/mol, XLogP of -2.73, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(hydroxymethyl)-8-methoxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-4-one is sourced from PubChem (CID 13195889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).