(1R,6S,7R)-7-(3-methoxy-3-oxopropyl)-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid

C13H18O4 — CID 170453321

IUPAC(1R,6S,7R)-7-(3-methoxy-3-oxopropyl)-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid
SMILESCOC(=O)CC[C@@]1(C)[C@@H]2C=C(C(=O)O)CC[C@@H]21
InChIInChI=1S/C13H18O4/c1-13(6-5-11(14)17-2)9-4-3-8(12(15)16)7-10(9)13/h7,9-10H,3-6H2,1-2H3,(H,15,16)/t9-,10+,13+/m0/s1
InChIKeyFVAXAFUDRXJYBC-OPQQBVKSSA-N
MW238.28 g/mol
LogP2.00
Rot. Bonds4

About (1R,6S,7R)-7-(3-methoxy-3-oxopropyl)-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid

(1R,6S,7R)-7-(3-methoxy-3-oxopropyl)-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid (PubChem CID 170453321) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (1R,6S,7R)-7-(3-methoxy-3-oxopropyl)-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1R,6S,7R)-7-(3-methoxy-3-oxopropyl)-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid
PubChem CID170453321
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(1R,6S,7R)-7-(3-methoxy-3-oxopropyl)-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid
SMILESCOC(=O)CC[C@@]1(C)[C@@H]2C=C(C(=O)O)CC[C@@H]21
InChIInChI=1S/C13H18O4/c1-13(6-5-11(14)17-2)9-4-3-8(12(15)16)7-10(9)13/h7,9-10H,3-6H2,1-2H3,(H,15,16)/t9-,10+,13+/m0/s1
InChIKeyFVAXAFUDRXJYBC-OPQQBVKSSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,7R)-7-(3-methoxy-3-oxopropyl)-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid?
The IUPAC name of (1R,6S,7R)-7-(3-methoxy-3-oxopropyl)-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid (CID 170453321) is (1R,6S,7R)-7-(3-methoxy-3-oxopropyl)-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid.
What is the SMILES notation for (1R,6S,7R)-7-(3-methoxy-3-oxopropyl)-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid?
The canonical SMILES for (1R,6S,7R)-7-(3-methoxy-3-oxopropyl)-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid is COC(=O)CC[C@@]1(C)[C@@H]2C=C(C(=O)O)CC[C@@H]21.
What is the InChIKey of (1R,6S,7R)-7-(3-methoxy-3-oxopropyl)-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid?
The InChIKey is FVAXAFUDRXJYBC-OPQQBVKSSA-N. The full InChI is InChI=1S/C13H18O4/c1-13(6-5-11(14)17-2)9-4-3-8(12(15)16)7-10(9)13/h7,9-10H,3-6H2,1-2H3,(H,15,16)/t9-,10+,13+/m0/s1.
What are the key properties of (1R,6S,7R)-7-(3-methoxy-3-oxopropyl)-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid?
(1R,6S,7R)-7-(3-methoxy-3-oxopropyl)-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid has a molecular weight of 238.28 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7R)-7-(3-methoxy-3-oxopropyl)-7-methylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid is sourced from PubChem (CID 170453321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).