(3aR,5R,6S,7aR)-6-bromo-5-ethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one

C9H13BrO3 — CID 24894261

IUPAC(3aR,5R,6S,7aR)-6-bromo-5-ethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
SMILESCC[C@H]1O[C@@H]2CC(=O)O[C@@H]2C[C@@H]1Br
InChIInChI=1S/C9H13BrO3/c1-2-6-5(10)3-7-8(12-6)4-9(11)13-7/h5-8H,2-4H2,1H3/t5-,6+,7+,8+/m0/s1
InChIKeyGSSYDUUSZQVYRE-LXGUWJNJSA-N
MW249.10 g/mol
LogP1.63
Rot. Bonds1

About (3aR,5R,6S,7aR)-6-bromo-5-ethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one

(3aR,5R,6S,7aR)-6-bromo-5-ethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one (PubChem CID 24894261) has the molecular formula C9H13BrO3 and a molecular weight of 249.10 g/mol. Its IUPAC name is (3aR,5R,6S,7aR)-6-bromo-5-ethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one.

Molecular Properties

Compound Name(3aR,5R,6S,7aR)-6-bromo-5-ethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
PubChem CID24894261
Molecular FormulaC9H13BrO3
Molecular Weight249.10 g/mol
Exact Mass248.00
IUPAC Name(3aR,5R,6S,7aR)-6-bromo-5-ethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
SMILESCC[C@H]1O[C@@H]2CC(=O)O[C@@H]2C[C@@H]1Br
InChIInChI=1S/C9H13BrO3/c1-2-6-5(10)3-7-8(12-6)4-9(11)13-7/h5-8H,2-4H2,1H3/t5-,6+,7+,8+/m0/s1
InChIKeyGSSYDUUSZQVYRE-LXGUWJNJSA-N
XLogP1.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (3aR,5R,6S,7aR)-6-bromo-5-ethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3aS,5R,7aS)-5-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
CID 11789446
(3aR,5R,7aR)-5-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
CID 132551379
(3aS,5R,7aR)-5-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
CID 10997278
methyl 2-[(2S,4S,6R)-4-bromo-6-methyloxan-2-yl]acetate
CID 102420479

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7aR)-6-bromo-5-ethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one?
The IUPAC name of (3aR,5R,6S,7aR)-6-bromo-5-ethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one (CID 24894261) is (3aR,5R,6S,7aR)-6-bromo-5-ethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one.
What is the SMILES notation for (3aR,5R,6S,7aR)-6-bromo-5-ethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one?
The canonical SMILES for (3aR,5R,6S,7aR)-6-bromo-5-ethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one is CC[C@H]1O[C@@H]2CC(=O)O[C@@H]2C[C@@H]1Br.
What is the InChIKey of (3aR,5R,6S,7aR)-6-bromo-5-ethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one?
The InChIKey is GSSYDUUSZQVYRE-LXGUWJNJSA-N. The full InChI is InChI=1S/C9H13BrO3/c1-2-6-5(10)3-7-8(12-6)4-9(11)13-7/h5-8H,2-4H2,1H3/t5-,6+,7+,8+/m0/s1.
What are the key properties of (3aR,5R,6S,7aR)-6-bromo-5-ethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one?
(3aR,5R,6S,7aR)-6-bromo-5-ethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one has a molecular weight of 249.10 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7aR)-6-bromo-5-ethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one is sourced from PubChem (CID 24894261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).