6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one

C14H20O8 — CID 162881956

IUPAC6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one
SMILESO=C1C=C2CCC(OC3OC(CO)C(O)C(O)C3O)CC2O1
InChIInChI=1S/C14H20O8/c15-5-9-11(17)12(18)13(19)14(22-9)20-7-2-1-6-3-10(16)21-8(6)4-7/h3,7-9,11-15,17-19H,1-2,4-5H2
InChIKeyJTPBTBPQTYCEQH-UHFFFAOYSA-N
MW316.31 g/mol
LogP-1.79
Rot. Bonds3

About 6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one

6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one (PubChem CID 162881956) has the molecular formula C14H20O8 and a molecular weight of 316.31 g/mol. Its IUPAC name is 6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one.

Molecular Properties

Compound Name6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one
PubChem CID162881956
Molecular FormulaC14H20O8
Molecular Weight316.31 g/mol
Exact Mass316.12
IUPAC Name6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one
SMILESO=C1C=C2CCC(OC3OC(CO)C(O)C(O)C3O)CC2O1
InChIInChI=1S/C14H20O8/c15-5-9-11(17)12(18)13(19)14(22-9)20-7-2-1-6-3-10(16)21-8(6)4-7/h3,7-9,11-15,17-19H,1-2,4-5H2
InChIKeyJTPBTBPQTYCEQH-UHFFFAOYSA-N
XLogP-1.79
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 5-1.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one with MolForge

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Related Compounds

(2S)-3-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
CID 10085697
4,4,7a-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-1-benzofuran-2-one
CID 162849600
6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one
CID 14774596
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one
CID 10936726
(3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one
CID 10936725

Frequently Asked Questions

What is the IUPAC name of 6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one?
The IUPAC name of 6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one (CID 162881956) is 6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one.
What is the SMILES notation for 6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one?
The canonical SMILES for 6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one is O=C1C=C2CCC(OC3OC(CO)C(O)C(O)C3O)CC2O1.
What is the InChIKey of 6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one?
The InChIKey is JTPBTBPQTYCEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O8/c15-5-9-11(17)12(18)13(19)14(22-9)20-7-2-1-6-3-10(16)21-8(6)4-7/h3,7-9,11-15,17-19H,1-2,4-5H2.
What are the key properties of 6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one?
6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one has a molecular weight of 316.31 g/mol, XLogP of -1.79, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one is sourced from PubChem (CID 162881956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).