(1S,2R,3S,4S)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C11H16O5 — CID 98061043

IUPAC(1S,2R,3S,4S)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCOC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C11H16O5/c1-2-5-15-11(14)9-7-4-3-6(16-7)8(9)10(12)13/h6-9H,2-5H2,1H3,(H,12,13)/t6-,7-,8-,9+/m0/s1
InChIKeyNTZUGGMOGMTBFK-XSPKLOCKSA-N
MW228.24 g/mol
LogP0.82
Rot. Bonds4

About (1S,2R,3S,4S)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3S,4S)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98061043) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98061043
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(1S,2R,3S,4S)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCOC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C11H16O5/c1-2-5-15-11(14)9-7-4-3-6(16-7)8(9)10(12)13/h6-9H,2-5H2,1H3,(H,12,13)/t6-,7-,8-,9+/m0/s1
InChIKeyNTZUGGMOGMTBFK-XSPKLOCKSA-N
XLogP0.82
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 98061043) is (1S,2R,3S,4S)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CCCOC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2R,3S,4S)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is NTZUGGMOGMTBFK-XSPKLOCKSA-N. The full InChI is InChI=1S/C11H16O5/c1-2-5-15-11(14)9-7-4-3-6(16-7)8(9)10(12)13/h6-9H,2-5H2,1H3,(H,12,13)/t6-,7-,8-,9+/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4S)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 228.24 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98061043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).