(2S)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid

C8H10O3 — CID 163984291

IUPAC(2S)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid
SMILESO=C(O)C1CC2CC1C1O[C@@H]21
InChIInChI=1S/C8H10O3/c9-8(10)5-2-3-1-4(5)7-6(3)11-7/h3-7H,1-2H2,(H,9,10)/t3?,4?,5?,6-,7?/m0/s1
InChIKeyTUYAYQSYGXMTGC-SNISAXQASA-N
MW154.16 g/mol
LogP0.49
Rot. Bonds1

About (2S)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid

(2S)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid (PubChem CID 163984291) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (2S)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid
PubChem CID163984291
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(2S)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid
SMILESO=C(O)C1CC2CC1C1O[C@@H]21
InChIInChI=1S/C8H10O3/c9-8(10)5-2-3-1-4(5)7-6(3)11-7/h3-7H,1-2H2,(H,9,10)/t3?,4?,5?,6-,7?/m0/s1
InChIKeyTUYAYQSYGXMTGC-SNISAXQASA-N
XLogP0.49
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5,6-dihydroxybicyclo[2.2.1]heptane-2-carboxylic acid
CID 69029104
(2S,3R,5R)-bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid;(2S,3R,5S)-bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid
CID 157305496
butyl (1R,2R,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 98156367
2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethanesulfonic acid
CID 129061739
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3,6,7-tetracarboxylic acid
CID 67173351
(2,5-dioxopyrrol-1-yl)methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 21305620
3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 87573784
3-oxatricyclo[3.2.1.02,4]octan-6-ylmethanol
CID 23382653
(1R,2R,3S,4R,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 177458663
9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
CID 139970844
cis-(1S,2R)-2-cyclobutylcyclopropane-1-carboxylic acid
CID 95788683
cis-(1R,2S)-cyclopropane-1,2-dicarboxylic acid
CID 726455

Frequently Asked Questions

What is the IUPAC name of (2S)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid?
The IUPAC name of (2S)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid (CID 163984291) is (2S)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid.
What is the SMILES notation for (2S)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid?
The canonical SMILES for (2S)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid is O=C(O)C1CC2CC1C1O[C@@H]21.
What is the InChIKey of (2S)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid?
The InChIKey is TUYAYQSYGXMTGC-SNISAXQASA-N. The full InChI is InChI=1S/C8H10O3/c9-8(10)5-2-3-1-4(5)7-6(3)11-7/h3-7H,1-2H2,(H,9,10)/t3?,4?,5?,6-,7?/m0/s1.
What are the key properties of (2S)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid?
(2S)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid has a molecular weight of 154.16 g/mol, XLogP of 0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid is sourced from PubChem (CID 163984291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).