2,3-dihydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid

C8H12O7 — CID 126761088

IUPAC2,3-dihydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
SMILESO=C(O)C12CC(O)C(O)C(O1)C(CO)O2
InChIInChI=1S/C8H12O7/c9-2-4-6-5(11)3(10)1-8(14-4,15-6)7(12)13/h3-6,9-11H,1-2H2,(H,12,13)
InChIKeyWRMVRCQODPSDFL-UHFFFAOYSA-N
MW220.18 g/mol
LogP-2.33
Rot. Bonds2

About 2,3-dihydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid

2,3-dihydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid (PubChem CID 126761088) has the molecular formula C8H12O7 and a molecular weight of 220.18 g/mol. Its IUPAC name is 2,3-dihydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid.

Molecular Properties

Compound Name2,3-dihydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
PubChem CID126761088
Molecular FormulaC8H12O7
Molecular Weight220.18 g/mol
Exact Mass220.06
IUPAC Name2,3-dihydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
SMILESO=C(O)C12CC(O)C(O)C(O1)C(CO)O2
InChIInChI=1S/C8H12O7/c9-2-4-6-5(11)3(10)1-8(14-4,15-6)7(12)13/h3-6,9-11H,1-2H2,(H,12,13)
InChIKeyWRMVRCQODPSDFL-UHFFFAOYSA-N
XLogP-2.33
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 5-2.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-2,5-bis(hydroxymethyl)oxolane-2,4-diol
CID 89126678
(2R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,4-diol
CID 131201868
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxane-2-carboxylic acid
CID 57238682
[(2S,4R,5S,6R)-2-chloro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 142625830
(1R,2R,3S,7R)-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
CID 140507952
ethyl (1S,3S,4R,5S)-5-fluoro-3-(hydroxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
CID 102036018
(2S,5R)-4,5-dihydroxy-2-sulfanyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 168824009
2,4-dihydroxy-6-(hydroxymethyl)-5-(hydroxymethylamino)oxane-2-carboxylic acid
CID 118934558
(3aS,4R,6R,7R,7aR)-6,7-dihydroxy-4-(hydroxymethyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-carboxylic acid
CID 21121827
(1S,3R,3'S,4'S,5'R,6S,8R,9S)-5',6,8-tris(hydroxymethyl)spiro[2,5,7-trioxabicyclo[4.2.1]nonane-3,2'-oxolane]-3',4',9-triol
CID 11493544
(2R,3S)-2,5-bis(hydroxymethyl)-5-methoxyoxolan-3-ol
CID 11062955
[(2R,3S,5R,6S,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-4-oxaspiro[2.5]octan-2-yl]azanium chloride
CID 11075609

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid?
The IUPAC name of 2,3-dihydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid (CID 126761088) is 2,3-dihydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid.
What is the SMILES notation for 2,3-dihydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid?
The canonical SMILES for 2,3-dihydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid is O=C(O)C12CC(O)C(O)C(O1)C(CO)O2.
What is the InChIKey of 2,3-dihydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid?
The InChIKey is WRMVRCQODPSDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O7/c9-2-4-6-5(11)3(10)1-8(14-4,15-6)7(12)13/h3-6,9-11H,1-2H2,(H,12,13).
What are the key properties of 2,3-dihydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid?
2,3-dihydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid has a molecular weight of 220.18 g/mol, XLogP of -2.33, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid is sourced from PubChem (CID 126761088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).