[(2R,3aR,5S,6aR)-5-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methanol

C10H13BrO3 — CID 11086529

IUPAC[(2R,3aR,5S,6aR)-5-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methanol
SMILESOC[C@H]1C[C@H]2O[C@H](C=C=CBr)C[C@H]2O1
InChIInChI=1S/C10H13BrO3/c11-3-1-2-7-4-9-10(13-7)5-8(6-12)14-9/h2-3,7-10,12H,4-6H2/t1?,7-,8-,9-,10-/m1/s1
InChIKeyXFGIUYCELYNGNR-SAOMAXPESA-N
MW261.11 g/mol
LogP1.36
Rot. Bonds2

About [(2R,3aR,5S,6aR)-5-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methanol

[(2R,3aR,5S,6aR)-5-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methanol (PubChem CID 11086529) has the molecular formula C10H13BrO3 and a molecular weight of 261.11 g/mol. Its IUPAC name is [(2R,3aR,5S,6aR)-5-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3aR,5S,6aR)-5-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methanol
PubChem CID11086529
Molecular FormulaC10H13BrO3
Molecular Weight261.11 g/mol
Exact Mass260.00
IUPAC Name[(2R,3aR,5S,6aR)-5-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methanol
SMILESOC[C@H]1C[C@H]2O[C@H](C=C=CBr)C[C@H]2O1
InChIInChI=1S/C10H13BrO3/c11-3-1-2-7-4-9-10(13-7)5-8(6-12)14-9/h2-3,7-10,12H,4-6H2/t1?,7-,8-,9-,10-/m1/s1
InChIKeyXFGIUYCELYNGNR-SAOMAXPESA-N
XLogP1.36
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2R,3aR,5S,6aR)-5-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aR,5S,6aR)-5-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methanol?
The IUPAC name of [(2R,3aR,5S,6aR)-5-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methanol (CID 11086529) is [(2R,3aR,5S,6aR)-5-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methanol.
What is the SMILES notation for [(2R,3aR,5S,6aR)-5-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methanol?
The canonical SMILES for [(2R,3aR,5S,6aR)-5-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methanol is OC[C@H]1C[C@H]2O[C@H](C=C=CBr)C[C@H]2O1.
What is the InChIKey of [(2R,3aR,5S,6aR)-5-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methanol?
The InChIKey is XFGIUYCELYNGNR-SAOMAXPESA-N. The full InChI is InChI=1S/C10H13BrO3/c11-3-1-2-7-4-9-10(13-7)5-8(6-12)14-9/h2-3,7-10,12H,4-6H2/t1?,7-,8-,9-,10-/m1/s1.
What are the key properties of [(2R,3aR,5S,6aR)-5-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methanol?
[(2R,3aR,5S,6aR)-5-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methanol has a molecular weight of 261.11 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aR,5S,6aR)-5-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methanol is sourced from PubChem (CID 11086529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).