3-[2,2-bis(hydroxymethyl)butoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H20O7 — CID 23518091

IUPAC3-[2,2-bis(hydroxymethyl)butoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC(CO)(CO)COC(=O)C1C2C=CC(O2)C1C(=O)O
InChIInChI=1S/C14H20O7/c1-2-14(5-15,6-16)7-20-13(19)11-9-4-3-8(21-9)10(11)12(17)18/h3-4,8-11,15-16H,2,5-7H2,1H3,(H,17,18)
InChIKeyRNYCSKWDGHWDTJ-UHFFFAOYSA-N
MW300.31 g/mol
LogP-0.44
Rot. Bonds7

About 3-[2,2-bis(hydroxymethyl)butoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[2,2-bis(hydroxymethyl)butoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 23518091) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-[2,2-bis(hydroxymethyl)butoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2,2-bis(hydroxymethyl)butoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID23518091
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name3-[2,2-bis(hydroxymethyl)butoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC(CO)(CO)COC(=O)C1C2C=CC(O2)C1C(=O)O
InChIInChI=1S/C14H20O7/c1-2-14(5-15,6-16)7-20-13(19)11-9-4-3-8(21-9)10(11)12(17)18/h3-4,8-11,15-16H,2,5-7H2,1H3,(H,17,18)
InChIKeyRNYCSKWDGHWDTJ-UHFFFAOYSA-N
XLogP-0.44
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis(hydroxymethyl)butoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[2,2-bis(hydroxymethyl)butoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 23518091) is 3-[2,2-bis(hydroxymethyl)butoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[2,2-bis(hydroxymethyl)butoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[2,2-bis(hydroxymethyl)butoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCC(CO)(CO)COC(=O)C1C2C=CC(O2)C1C(=O)O.
What is the InChIKey of 3-[2,2-bis(hydroxymethyl)butoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is RNYCSKWDGHWDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O7/c1-2-14(5-15,6-16)7-20-13(19)11-9-4-3-8(21-9)10(11)12(17)18/h3-4,8-11,15-16H,2,5-7H2,1H3,(H,17,18).
What are the key properties of 3-[2,2-bis(hydroxymethyl)butoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[2,2-bis(hydroxymethyl)butoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 300.31 g/mol, XLogP of -0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis(hydroxymethyl)butoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 23518091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).