(3S,3aR,6S,6aS)-6-bromo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

C7H11BrO2 — CID 143609306

IUPAC(3S,3aR,6S,6aS)-6-bromo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
SMILESC[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Br
InChIInChI=1S/C7H11BrO2/c1-4-2-9-7-5(8)3-10-6(4)7/h4-7H,2-3H2,1H3/t4-,5-,6+,7+/m0/s1
InChIKeyWBLGQLRFJPEGBA-VWDOSNQTSA-N
MW207.07 g/mol
LogP1.18
Rot. Bonds

About (3S,3aR,6S,6aS)-6-bromo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

(3S,3aR,6S,6aS)-6-bromo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan (PubChem CID 143609306) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is (3S,3aR,6S,6aS)-6-bromo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan.

Molecular Properties

Compound Name(3S,3aR,6S,6aS)-6-bromo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
PubChem CID143609306
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Name(3S,3aR,6S,6aS)-6-bromo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
SMILESC[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Br
InChIInChI=1S/C7H11BrO2/c1-4-2-9-7-5(8)3-10-6(4)7/h4-7H,2-3H2,1H3/t4-,5-,6+,7+/m0/s1
InChIKeyWBLGQLRFJPEGBA-VWDOSNQTSA-N
XLogP1.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6S,6aS)-6-bromo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The IUPAC name of (3S,3aR,6S,6aS)-6-bromo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan (CID 143609306) is (3S,3aR,6S,6aS)-6-bromo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan.
What is the SMILES notation for (3S,3aR,6S,6aS)-6-bromo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The canonical SMILES for (3S,3aR,6S,6aS)-6-bromo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan is C[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Br.
What is the InChIKey of (3S,3aR,6S,6aS)-6-bromo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The InChIKey is WBLGQLRFJPEGBA-VWDOSNQTSA-N. The full InChI is InChI=1S/C7H11BrO2/c1-4-2-9-7-5(8)3-10-6(4)7/h4-7H,2-3H2,1H3/t4-,5-,6+,7+/m0/s1.
What are the key properties of (3S,3aR,6S,6aS)-6-bromo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
(3S,3aR,6S,6aS)-6-bromo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan has a molecular weight of 207.07 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6S,6aS)-6-bromo-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan is sourced from PubChem (CID 143609306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).