(1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

C9H12O5 — CID 138633499

IUPAC(1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCOC(=O)[C@H]1CC2O[C@H]2CC1C(=O)O
InChIInChI=1S/C9H12O5/c1-13-9(12)5-3-7-6(14-7)2-4(5)8(10)11/h4-7H,2-3H2,1H3,(H,10,11)/t4?,5-,6-,7?/m0/s1
InChIKeyJCYGREWDKNWNNR-GRBLJGJFSA-N
MW200.19 g/mol
LogP0.04
Rot. Bonds2

About (1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

(1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 138633499) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is (1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID138633499
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name(1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCOC(=O)[C@H]1CC2O[C@H]2CC1C(=O)O
InChIInChI=1S/C9H12O5/c1-13-9(12)5-3-7-6(14-7)2-4(5)8(10)11/h4-7H,2-3H2,1H3,(H,10,11)/t4?,5-,6-,7?/m0/s1
InChIKeyJCYGREWDKNWNNR-GRBLJGJFSA-N
XLogP0.04
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of (1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (CID 138633499) is (1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for (1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for (1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is COC(=O)[C@H]1CC2O[C@H]2CC1C(=O)O.
What is the InChIKey of (1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is JCYGREWDKNWNNR-GRBLJGJFSA-N. The full InChI is InChI=1S/C9H12O5/c1-13-9(12)5-3-7-6(14-7)2-4(5)8(10)11/h4-7H,2-3H2,1H3,(H,10,11)/t4?,5-,6-,7?/m0/s1.
What are the key properties of (1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
(1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 200.19 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 138633499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).