(3aS,4R,6aS)-4-[(E)-2-phenylethenyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione

C14H12O4 — CID 102049388

IUPAC(3aS,4R,6aS)-4-[(E)-2-phenylethenyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
SMILESO=C1C[C@@H]2[C@H](O1)C(=O)O[C@@H]2/C=C/c1ccccc1
InChIInChI=1S/C14H12O4/c15-12-8-10-11(17-14(16)13(10)18-12)7-6-9-4-2-1-3-5-9/h1-7,10-11,13H,8H2/b7-6+/t10-,11+,13-/m0/s1
InChIKeyITKONYBCTPXOSB-ZZPQNWGYSA-N
MW244.25 g/mol
LogP1.56
Rot. Bonds2

About (3aS,4R,6aS)-4-[(E)-2-phenylethenyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione

(3aS,4R,6aS)-4-[(E)-2-phenylethenyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione (PubChem CID 102049388) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is (3aS,4R,6aS)-4-[(E)-2-phenylethenyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione.

Molecular Properties

Compound Name(3aS,4R,6aS)-4-[(E)-2-phenylethenyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
PubChem CID102049388
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name(3aS,4R,6aS)-4-[(E)-2-phenylethenyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
SMILESO=C1C[C@@H]2[C@H](O1)C(=O)O[C@@H]2/C=C/c1ccccc1
InChIInChI=1S/C14H12O4/c15-12-8-10-11(17-14(16)13(10)18-12)7-6-9-4-2-1-3-5-9/h1-7,10-11,13H,8H2/b7-6+/t10-,11+,13-/m0/s1
InChIKeyITKONYBCTPXOSB-ZZPQNWGYSA-N
XLogP1.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,4R,6aS)-4-[(E)-2-phenylethenyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione with MolForge

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Related Compounds

2-[(E)-2-phenylethenyl]cyclopropan-1-one
CID 141437037
(4S,6R)-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one
CID 10465961
(1R,5R,7R)-7-(2-phenylethenyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 146001300
5,5-difluoro-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one
CID 56840412
(3aS,4S,6aS)-4-[(E)-dec-1-en-3-ynyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
CID 102049384
(3S)-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one
CID 162808864
(4S,5R)-5-[(E)-2-phenylethenyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102013687
(3aR,6aS)-4-methanimidoyl-6-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
CID 162435861
(2R)-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one
CID 6440856
(2S)-2-[(Z)-2-phenylethenyl]-2,3-dihydropyran-6-one
CID 11229405
(3R,4S,5R)-2-(2-phenylethenyl)oxane-3,4,5-triol
CID 139734184
4-(2-phenylethenyl)pyrrolidin-2-one
CID 154016573

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aS)-4-[(E)-2-phenylethenyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The IUPAC name of (3aS,4R,6aS)-4-[(E)-2-phenylethenyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione (CID 102049388) is (3aS,4R,6aS)-4-[(E)-2-phenylethenyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione.
What is the SMILES notation for (3aS,4R,6aS)-4-[(E)-2-phenylethenyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The canonical SMILES for (3aS,4R,6aS)-4-[(E)-2-phenylethenyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione is O=C1C[C@@H]2[C@H](O1)C(=O)O[C@@H]2/C=C/c1ccccc1.
What is the InChIKey of (3aS,4R,6aS)-4-[(E)-2-phenylethenyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The InChIKey is ITKONYBCTPXOSB-ZZPQNWGYSA-N. The full InChI is InChI=1S/C14H12O4/c15-12-8-10-11(17-14(16)13(10)18-12)7-6-9-4-2-1-3-5-9/h1-7,10-11,13H,8H2/b7-6+/t10-,11+,13-/m0/s1.
What are the key properties of (3aS,4R,6aS)-4-[(E)-2-phenylethenyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
(3aS,4R,6aS)-4-[(E)-2-phenylethenyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione has a molecular weight of 244.25 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aS)-4-[(E)-2-phenylethenyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione is sourced from PubChem (CID 102049388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).