(1S,2R,3S,6S,7S,9R)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid

C9H10O5 — CID 5380514

IUPAC(1S,2R,3S,6S,7S,9R)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2C[C@@H]3[C@H](OC(=O)[C@@H]31)[C@@H]2O
InChIInChI=1S/C9H10O5/c10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6/h2-7,10H,1H2,(H,11,12)/t2-,3-,4+,5-,6+,7-/m0/s1
InChIKeyRLIGTMKVDUTAGG-GSYXVODTSA-N
MW198.17 g/mol
LogP-0.76
Rot. Bonds1

About (1S,2R,3S,6S,7S,9R)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid

(1S,2R,3S,6S,7S,9R)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid (PubChem CID 5380514) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is (1S,2R,3S,6S,7S,9R)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,6S,7S,9R)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
PubChem CID5380514
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name(1S,2R,3S,6S,7S,9R)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2C[C@@H]3[C@H](OC(=O)[C@@H]31)[C@@H]2O
InChIInChI=1S/C9H10O5/c10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6/h2-7,10H,1H2,(H,11,12)/t2-,3-,4+,5-,6+,7-/m0/s1
InChIKeyRLIGTMKVDUTAGG-GSYXVODTSA-N
XLogP-0.76
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2R,3S,6S,7S,9R)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-oxohexahydro-2H-3,5-methanocyclopenta[b]furan-7-carboxylic acid
CID 224163
6-Hydroxyhexahydro-2H-3,5-methanocyclopenta(b)furan-2-one
CID 432639
2-Iodo-5-oxo-4-oxa-tricyclo(4.2.1.0(3,7))nonane-9-carboxylic acid
CID 548743
2-Fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 130020906
Methyl 2-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 154713728
6-Hydroxy-2-oxohexahydro-2H-3,5-methanocyclopenta[b]furan-7-carboxylic acid
CID 3982632
6a-Methyl-2-oxohexahydro-2h-3,5-methanocyclopenta[b]furan-7-carboxylic acid
CID 275499
Hydroxy-4-oxatricyclo-[4,2,1,0 3,7]-nonan-5-one
CID 129740100
Dimethyl 5,6-dihydroxybicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 134861584
6-Hydroxy-3-(trifluoromethyl)hexahydro-2H-3,5-methanocyclopenta[b]furan-2-one
CID 11481445
2,2,2-Trifluoroethyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 57682224
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 57682227

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,6S,7S,9R)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The IUPAC name of (1S,2R,3S,6S,7S,9R)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid (CID 5380514) is (1S,2R,3S,6S,7S,9R)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,6S,7S,9R)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The canonical SMILES for (1S,2R,3S,6S,7S,9R)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid is O=C(O)[C@@H]1[C@@H]2C[C@@H]3[C@H](OC(=O)[C@@H]31)[C@@H]2O.
What is the InChIKey of (1S,2R,3S,6S,7S,9R)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The InChIKey is RLIGTMKVDUTAGG-GSYXVODTSA-N. The full InChI is InChI=1S/C9H10O5/c10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6/h2-7,10H,1H2,(H,11,12)/t2-,3-,4+,5-,6+,7-/m0/s1.
What are the key properties of (1S,2R,3S,6S,7S,9R)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
(1S,2R,3S,6S,7S,9R)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid has a molecular weight of 198.17 g/mol, XLogP of -0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,6S,7S,9R)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid is sourced from PubChem (CID 5380514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).