(3aS,5S,7aR)-7-bromo-5-methyl-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one

C8H9BrO3 — CID 10082697

IUPAC(3aS,5S,7aR)-7-bromo-5-methyl-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one
SMILESC[C@H]1C=C(Br)[C@@H]2OC(=O)C[C@@H]2O1
InChIInChI=1S/C8H9BrO3/c1-4-2-5(9)8-6(11-4)3-7(10)12-8/h2,4,6,8H,3H2,1H3/t4-,6-,8-/m0/s1
InChIKeyCUGYWRJODFARAE-WSDOSGOUSA-N
MW233.06 g/mol
LogP1.37
Rot. Bonds

About (3aS,5S,7aR)-7-bromo-5-methyl-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one

(3aS,5S,7aR)-7-bromo-5-methyl-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one (PubChem CID 10082697) has the molecular formula C8H9BrO3 and a molecular weight of 233.06 g/mol. Its IUPAC name is (3aS,5S,7aR)-7-bromo-5-methyl-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one.

Molecular Properties

Compound Name(3aS,5S,7aR)-7-bromo-5-methyl-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one
PubChem CID10082697
Molecular FormulaC8H9BrO3
Molecular Weight233.06 g/mol
Exact Mass231.97
IUPAC Name(3aS,5S,7aR)-7-bromo-5-methyl-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one
SMILESC[C@H]1C=C(Br)[C@@H]2OC(=O)C[C@@H]2O1
InChIInChI=1S/C8H9BrO3/c1-4-2-5(9)8-6(11-4)3-7(10)12-8/h2,4,6,8H,3H2,1H3/t4-,6-,8-/m0/s1
InChIKeyCUGYWRJODFARAE-WSDOSGOUSA-N
XLogP1.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4aR,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-2,4a,7,7a-tetrahydrofuro[3,4-b]pyran-5-one
CID 11469610
(3aS,7aS)-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one
CID 14139064

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aR)-7-bromo-5-methyl-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one?
The IUPAC name of (3aS,5S,7aR)-7-bromo-5-methyl-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one (CID 10082697) is (3aS,5S,7aR)-7-bromo-5-methyl-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one.
What is the SMILES notation for (3aS,5S,7aR)-7-bromo-5-methyl-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one?
The canonical SMILES for (3aS,5S,7aR)-7-bromo-5-methyl-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one is C[C@H]1C=C(Br)[C@@H]2OC(=O)C[C@@H]2O1.
What is the InChIKey of (3aS,5S,7aR)-7-bromo-5-methyl-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one?
The InChIKey is CUGYWRJODFARAE-WSDOSGOUSA-N. The full InChI is InChI=1S/C8H9BrO3/c1-4-2-5(9)8-6(11-4)3-7(10)12-8/h2,4,6,8H,3H2,1H3/t4-,6-,8-/m0/s1.
What are the key properties of (3aS,5S,7aR)-7-bromo-5-methyl-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one?
(3aS,5S,7aR)-7-bromo-5-methyl-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one has a molecular weight of 233.06 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aR)-7-bromo-5-methyl-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one is sourced from PubChem (CID 10082697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).