(1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]oct-2-ene-2-carboxylic acid

C7H8O5 — CID 139680262

IUPAC(1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C[C@H](O)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C7H8O5/c8-4-1-3(6(9)10)5-2-11-7(4)12-5/h1,4-5,7-8H,2H2,(H,9,10)/t4-,5+,7+/m0/s1
InChIKeyGIOPDQMVUUNIBC-HBPOCXIASA-N
MW172.14 g/mol
LogP-0.89
Rot. Bonds1

About (1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]oct-2-ene-2-carboxylic acid

(1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]oct-2-ene-2-carboxylic acid (PubChem CID 139680262) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is (1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
PubChem CID139680262
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Name(1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C[C@H](O)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C7H8O5/c8-4-1-3(6(9)10)5-2-11-7(4)12-5/h1,4-5,7-8H,2H2,(H,9,10)/t4-,5+,7+/m0/s1
InChIKeyGIOPDQMVUUNIBC-HBPOCXIASA-N
XLogP-0.89
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(1R,4R,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 70004976
5-amino-4-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylic acid
CID 130020941
(1S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid
CID 87931543
(2R,3R,4S)-3,4-dihydroxy-2-[[(3R,4S)-3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 10366106
4-[(2S)-oxiran-2-yl]benzoic acid
CID 86313476
(2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) benzoate
CID 569399
(4R,5S,6R,7S)-2,8-dioxabicyclo[3.2.1]octane-4,6,7-triol
CID 178051967
1-[(1R,2R,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
CID 162797093
(3S,5R)-5-phenyloxolan-3-ol
CID 97052112
2,3-bis(4-hydroxycyclohexyl)terephthalic acid
CID 67893877
3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 20686763
(1S,4S)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylic acid
CID 98185128

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]oct-2-ene-2-carboxylic acid?
The IUPAC name of (1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]oct-2-ene-2-carboxylic acid (CID 139680262) is (1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]oct-2-ene-2-carboxylic acid is O=C(O)C1=C[C@H](O)[C@@H]2OC[C@H]1O2.
What is the InChIKey of (1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]oct-2-ene-2-carboxylic acid?
The InChIKey is GIOPDQMVUUNIBC-HBPOCXIASA-N. The full InChI is InChI=1S/C7H8O5/c8-4-1-3(6(9)10)5-2-11-7(4)12-5/h1,4-5,7-8H,2H2,(H,9,10)/t4-,5+,7+/m0/s1.
What are the key properties of (1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]oct-2-ene-2-carboxylic acid?
(1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]oct-2-ene-2-carboxylic acid has a molecular weight of 172.14 g/mol, XLogP of -0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139680262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).