(1R,2S,3R,4S)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C9H10O5 — CID 10910479

IUPAC(1R,2S,3R,4S)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C9H10O5/c1-13-9(12)7-5-3-2-4(14-5)6(7)8(10)11/h2-7H,1H3,(H,10,11)/t4-,5+,6-,7+/m1/s1
InChIKeyFQFNYXKATGMXCK-UCROKIRRSA-N
MW198.17 g/mol
LogP-0.19
Rot. Bonds2

About (1R,2S,3R,4S)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3R,4S)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 10910479) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID10910479
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name(1R,2S,3R,4S)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C9H10O5/c1-13-9(12)7-5-3-2-4(14-5)6(7)8(10)11/h2-7H,1H3,(H,10,11)/t4-,5+,6-,7+/m1/s1
InChIKeyFQFNYXKATGMXCK-UCROKIRRSA-N
XLogP-0.19
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1R,2S,3R,4S)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 10910479) is (1R,2S,3R,4S)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1R,2S,3R,4S)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is FQFNYXKATGMXCK-UCROKIRRSA-N. The full InChI is InChI=1S/C9H10O5/c1-13-9(12)7-5-3-2-4(14-5)6(7)8(10)11/h2-7H,1H3,(H,10,11)/t4-,5+,6-,7+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4S)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 198.17 g/mol, XLogP of -0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 10910479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).