3-(5,6-dihydroxyhexoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H20O7 — CID 23518049

IUPAC3-(5,6-dihydroxyhexoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)OCCCCC(O)CO
InChIInChI=1S/C14H20O7/c15-7-8(16)3-1-2-6-20-14(19)12-10-5-4-9(21-10)11(12)13(17)18/h4-5,8-12,15-16H,1-3,6-7H2,(H,17,18)
InChIKeyZZOMOBQSTIWXPB-UHFFFAOYSA-N
MW300.31 g/mol
LogP-0.29
Rot. Bonds8

About 3-(5,6-dihydroxyhexoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(5,6-dihydroxyhexoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 23518049) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-(5,6-dihydroxyhexoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(5,6-dihydroxyhexoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID23518049
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name3-(5,6-dihydroxyhexoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)OCCCCC(O)CO
InChIInChI=1S/C14H20O7/c15-7-8(16)3-1-2-6-20-14(19)12-10-5-4-9(21-10)11(12)13(17)18/h4-5,8-12,15-16H,1-3,6-7H2,(H,17,18)
InChIKeyZZOMOBQSTIWXPB-UHFFFAOYSA-N
XLogP-0.29
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Disodium (endo,endo)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 156594023
(1S,2R,3S,4R)-3-phenylmethoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11288818
diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102122255
azane;(1S,4R)-3-carbamoyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 166639964
dibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;5,6-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene;dimethyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 91292507
3-(7-methyloctoxycarbonyl)oxirane-2-carboxylic acid
CID 175426399
heptyl 3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 118087757
3-(5-hydroxypentoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 22084482
dibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 23520450
(2S,7S)-2-amino-7,8-dihydroxyoctanoic acid
CID 177277676
[(3R)-3,4-dihydroxybutyl] hydrogen carbonate
CID 89400278
dodecane-1,2,11,12-tetrol
CID 71392430

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dihydroxyhexoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(5,6-dihydroxyhexoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 23518049) is 3-(5,6-dihydroxyhexoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(5,6-dihydroxyhexoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(5,6-dihydroxyhexoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(O2)C1C(=O)OCCCCC(O)CO.
What is the InChIKey of 3-(5,6-dihydroxyhexoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ZZOMOBQSTIWXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O7/c15-7-8(16)3-1-2-6-20-14(19)12-10-5-4-9(21-10)11(12)13(17)18/h4-5,8-12,15-16H,1-3,6-7H2,(H,17,18).
What are the key properties of 3-(5,6-dihydroxyhexoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(5,6-dihydroxyhexoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 300.31 g/mol, XLogP of -0.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dihydroxyhexoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 23518049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).