(3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione

C14H13BrO4 — CID 91752680

IUPAC(3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
SMILESO=C1C[C@H]2[C@H](CCc3cccc(Br)c3)OC(=O)[C@H]2O1
InChIInChI=1S/C14H13BrO4/c15-9-3-1-2-8(6-9)4-5-11-10-7-12(16)19-13(10)14(17)18-11/h1-3,6,10-11,13H,4-5,7H2/t10-,11-,13-/m0/s1
InChIKeyHLCOJZCLLLCBOV-GVXVVHGQSA-N
MW325.16 g/mol
LogP2.24
Rot. Bonds3

About (3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione

(3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione (PubChem CID 91752680) has the molecular formula C14H13BrO4 and a molecular weight of 325.16 g/mol. Its IUPAC name is (3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione.

Molecular Properties

Compound Name(3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
PubChem CID91752680
Molecular FormulaC14H13BrO4
Molecular Weight325.16 g/mol
Exact Mass324.00
IUPAC Name(3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
SMILESO=C1C[C@H]2[C@H](CCc3cccc(Br)c3)OC(=O)[C@H]2O1
InChIInChI=1S/C14H13BrO4/c15-9-3-1-2-8(6-9)4-5-11-10-7-12(16)19-13(10)14(17)18-11/h1-3,6,10-11,13H,4-5,7H2/t10-,11-,13-/m0/s1
InChIKeyHLCOJZCLLLCBOV-GVXVVHGQSA-N
XLogP2.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Avenaciolide, 6-[2-(4-fluorophenyl)ethyl]-4-demethylene
CID 91752688
Avenaciolide, 6-[2-(4-trifluoromethylphenyl)ethyl]-4-demethylene
CID 91752692
Avenaciolide, 1-dihydro-6-[2-(3-bromophenyl)ethyl]-4-demethylene
CID 91752669
Avenaciolide, 6-[2-(3-bromophenyl)ethyl]
CID 91752679
Avenaciolide, 6-[2-(4-methylphenyl)ethyl]-4-demethylene
CID 91752690
Avenaciolide, 6-(2-phenylethyl)
CID 91752693
Avenaciolide, 6-(2-phenylethyl)-4-demethylene
CID 91752694
(3R,3aR,4R,6aR)-3-benzyl-4-octyl-3,3a,4,6a-tetrahydrofuro[3,4-b]furan-2,6-dione
CID 10450199
Oxolan-2-ylmethyl 3-(3-bromophenyl)propanoate
CID 78789837
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2R)-2-[(4-bromophenyl)methyl]-2-methyl-3-oxobutanoate
CID 101000190
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[(4-bromophenyl)methyl]-2-methyl-3-oxobutanoate
CID 101000191
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2R)-2-acetyl-2-[(4-bromophenyl)methyl]hexanoate
CID 101000196

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The IUPAC name of (3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione (CID 91752680) is (3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione.
What is the SMILES notation for (3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The canonical SMILES for (3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione is O=C1C[C@H]2[C@H](CCc3cccc(Br)c3)OC(=O)[C@H]2O1.
What is the InChIKey of (3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The InChIKey is HLCOJZCLLLCBOV-GVXVVHGQSA-N. The full InChI is InChI=1S/C14H13BrO4/c15-9-3-1-2-8(6-9)4-5-11-10-7-12(16)19-13(10)14(17)18-11/h1-3,6,10-11,13H,4-5,7H2/t10-,11-,13-/m0/s1.
What are the key properties of (3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
(3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione has a molecular weight of 325.16 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione is sourced from PubChem (CID 91752680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).