(1S,3S,6S,7R,9R)-3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid

C10H12O4 — CID 98514125

IUPAC(1S,3S,6S,7R,9R)-3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
SMILESC[C@]12C[C@@H]3C[C@@H]1[C@H](C(=O)O2)[C@@H]3C(=O)O
InChIInChI=1S/C10H12O4/c1-10-3-4-2-5(10)7(9(13)14-10)6(4)8(11)12/h4-7H,2-3H2,1H3,(H,11,12)/t4-,5+,6+,7-,10-/m0/s1
InChIKeyQVHHCDSVUXLADY-BHBZPANOSA-N
MW196.20 g/mol
LogP0.66
Rot. Bonds1

About (1S,3S,6S,7R,9R)-3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid

(1S,3S,6S,7R,9R)-3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid (PubChem CID 98514125) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (1S,3S,6S,7R,9R)-3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,6S,7R,9R)-3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
PubChem CID98514125
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(1S,3S,6S,7R,9R)-3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
SMILESC[C@]12C[C@@H]3C[C@@H]1[C@H](C(=O)O2)[C@@H]3C(=O)O
InChIInChI=1S/C10H12O4/c1-10-3-4-2-5(10)7(9(13)14-10)6(4)8(11)12/h4-7H,2-3H2,1H3,(H,11,12)/t4-,5+,6+,7-,10-/m0/s1
InChIKeyQVHHCDSVUXLADY-BHBZPANOSA-N
XLogP0.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,7R,9R)-3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The IUPAC name of (1S,3S,6S,7R,9R)-3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid (CID 98514125) is (1S,3S,6S,7R,9R)-3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid.
What is the SMILES notation for (1S,3S,6S,7R,9R)-3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The canonical SMILES for (1S,3S,6S,7R,9R)-3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid is C[C@]12C[C@@H]3C[C@@H]1[C@H](C(=O)O2)[C@@H]3C(=O)O.
What is the InChIKey of (1S,3S,6S,7R,9R)-3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The InChIKey is QVHHCDSVUXLADY-BHBZPANOSA-N. The full InChI is InChI=1S/C10H12O4/c1-10-3-4-2-5(10)7(9(13)14-10)6(4)8(11)12/h4-7H,2-3H2,1H3,(H,11,12)/t4-,5+,6+,7-,10-/m0/s1.
What are the key properties of (1S,3S,6S,7R,9R)-3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
(1S,3S,6S,7R,9R)-3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid has a molecular weight of 196.20 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6S,7R,9R)-3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid is sourced from PubChem (CID 98514125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).