(7R)-3-ethyl-2-oxabicyclo[3.2.0]hept-3-ene-5,6,7-triol

C8H12O4 — CID 89269698

IUPAC(7R)-3-ethyl-2-oxabicyclo[3.2.0]hept-3-ene-5,6,7-triol
SMILESCCC1=CC2(O)C(O)[C@@H](O)C2O1
InChIInChI=1S/C8H12O4/c1-2-4-3-8(11)6(10)5(9)7(8)12-4/h3,5-7,9-11H,2H2,1H3/t5-,6?,7?,8?/m1/s1
InChIKeyRJPZVTCNBSWUHE-NIYQRSRNSA-N
MW172.18 g/mol
LogP-0.85
Rot. Bonds1

About (7R)-3-ethyl-2-oxabicyclo[3.2.0]hept-3-ene-5,6,7-triol

(7R)-3-ethyl-2-oxabicyclo[3.2.0]hept-3-ene-5,6,7-triol (PubChem CID 89269698) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (7R)-3-ethyl-2-oxabicyclo[3.2.0]hept-3-ene-5,6,7-triol.

Molecular Properties

Compound Name(7R)-3-ethyl-2-oxabicyclo[3.2.0]hept-3-ene-5,6,7-triol
PubChem CID89269698
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(7R)-3-ethyl-2-oxabicyclo[3.2.0]hept-3-ene-5,6,7-triol
SMILESCCC1=CC2(O)C(O)[C@@H](O)C2O1
InChIInChI=1S/C8H12O4/c1-2-4-3-8(11)6(10)5(9)7(8)12-4/h3,5-7,9-11H,2H2,1H3/t5-,6?,7?,8?/m1/s1
InChIKeyRJPZVTCNBSWUHE-NIYQRSRNSA-N
XLogP-0.85
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7R)-3-ethyl-2-oxabicyclo[3.2.0]hept-3-ene-5,6,7-triol?
The IUPAC name of (7R)-3-ethyl-2-oxabicyclo[3.2.0]hept-3-ene-5,6,7-triol (CID 89269698) is (7R)-3-ethyl-2-oxabicyclo[3.2.0]hept-3-ene-5,6,7-triol.
What is the SMILES notation for (7R)-3-ethyl-2-oxabicyclo[3.2.0]hept-3-ene-5,6,7-triol?
The canonical SMILES for (7R)-3-ethyl-2-oxabicyclo[3.2.0]hept-3-ene-5,6,7-triol is CCC1=CC2(O)C(O)[C@@H](O)C2O1.
What is the InChIKey of (7R)-3-ethyl-2-oxabicyclo[3.2.0]hept-3-ene-5,6,7-triol?
The InChIKey is RJPZVTCNBSWUHE-NIYQRSRNSA-N. The full InChI is InChI=1S/C8H12O4/c1-2-4-3-8(11)6(10)5(9)7(8)12-4/h3,5-7,9-11H,2H2,1H3/t5-,6?,7?,8?/m1/s1.
What are the key properties of (7R)-3-ethyl-2-oxabicyclo[3.2.0]hept-3-ene-5,6,7-triol?
(7R)-3-ethyl-2-oxabicyclo[3.2.0]hept-3-ene-5,6,7-triol has a molecular weight of 172.18 g/mol, XLogP of -0.85, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-ethyl-2-oxabicyclo[3.2.0]hept-3-ene-5,6,7-triol is sourced from PubChem (CID 89269698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).