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

C9H12O5 — CID 12741771

IUPAC(1S,2R,3S,4R)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C9H12O5/c1-13-9(12)7-5-3-2-4(14-5)6(7)8(10)11/h4-7H,2-3H2,1H3,(H,10,11)/t4-,5+,6-,7+/m0/s1
InChIKeyRTYHOZSKZMLUKB-BNHYGAARSA-N
MW200.19 g/mol
LogP0.04
Rot. Bonds2

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

(1S,2R,3S,4R)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 12741771) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID12741771
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name(1S,2R,3S,4R)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C9H12O5/c1-13-9(12)7-5-3-2-4(14-5)6(7)8(10)11/h4-7H,2-3H2,1H3,(H,10,11)/t4-,5+,6-,7+/m0/s1
InChIKeyRTYHOZSKZMLUKB-BNHYGAARSA-N
XLogP0.04
TPSA72.83 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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4R)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 12741771) is (1S,2R,3S,4R)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4R)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4R)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is COC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1S,2R,3S,4R)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is RTYHOZSKZMLUKB-BNHYGAARSA-N. The full InChI is InChI=1S/C9H12O5/c1-13-9(12)7-5-3-2-4(14-5)6(7)8(10)11/h4-7H,2-3H2,1H3,(H,10,11)/t4-,5+,6-,7+/m0/s1.
What are the key properties of (1S,2R,3S,4R)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4R)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-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,2R,3S,4R)-3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 12741771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).