methyl (1S,3S,3aS,6S,6aR)-4-oxo-1,3,6-triphenyl-1,3,6,6a-tetrahydrofuro[3,4-c]furan-3a-carboxylate

C26H22O5 — CID 177446641

IUPACmethyl (1S,3S,3aS,6S,6aR)-4-oxo-1,3,6-triphenyl-1,3,6,6a-tetrahydrofuro[3,4-c]furan-3a-carboxylate
SMILESCOC(=O)[C@]12C(=O)O[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)O[C@H]2c1ccccc1
InChIInChI=1S/C26H22O5/c1-29-24(27)26-20(22(31-25(26)28)18-13-7-3-8-14-18)21(17-11-5-2-6-12-17)30-23(26)19-15-9-4-10-16-19/h2-16,20-23H,1H3/t20-,21-,22-,23+,26+/m1/s1
InChIKeyOGBDQEPCBGTVNT-HQRDVSCTSA-N
MW414.46 g/mol
LogP4.57
Rot. Bonds4

About methyl (1S,3S,3aS,6S,6aR)-4-oxo-1,3,6-triphenyl-1,3,6,6a-tetrahydrofuro[3,4-c]furan-3a-carboxylate

methyl (1S,3S,3aS,6S,6aR)-4-oxo-1,3,6-triphenyl-1,3,6,6a-tetrahydrofuro[3,4-c]furan-3a-carboxylate (PubChem CID 177446641) has the molecular formula C26H22O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is methyl (1S,3S,3aS,6S,6aR)-4-oxo-1,3,6-triphenyl-1,3,6,6a-tetrahydrofuro[3,4-c]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,3aS,6S,6aR)-4-oxo-1,3,6-triphenyl-1,3,6,6a-tetrahydrofuro[3,4-c]furan-3a-carboxylate
PubChem CID177446641
Molecular FormulaC26H22O5
Molecular Weight414.46 g/mol
Exact Mass414.15
IUPAC Namemethyl (1S,3S,3aS,6S,6aR)-4-oxo-1,3,6-triphenyl-1,3,6,6a-tetrahydrofuro[3,4-c]furan-3a-carboxylate
SMILESCOC(=O)[C@]12C(=O)O[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)O[C@H]2c1ccccc1
InChIInChI=1S/C26H22O5/c1-29-24(27)26-20(22(31-25(26)28)18-13-7-3-8-14-18)21(17-11-5-2-6-12-17)30-23(26)19-15-9-4-10-16-19/h2-16,20-23H,1H3/t20-,21-,22-,23+,26+/m1/s1
InChIKeyOGBDQEPCBGTVNT-HQRDVSCTSA-N
XLogP4.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1S,3S,3aS,6S,6aR)-4-oxo-1,3,6-triphenyl-1,3,6,6a-tetrahydrofuro[3,4-c]furan-3a-carboxylate with MolForge

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Related Compounds

methyl (1R,3aS,6aR)-6a-methyl-3-oxo-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3a-carboxylate
CID 102294596
dimethyl (2S,5S)-3-methyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 10043756
methyl 3-benzhydryl-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-4-carboxylate
CID 12010021
(3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one
CID 10058396
methyl (1S,2R,3R)-2-methyl-1,3-diphenylcyclopropane-1-carboxylate
CID 102081874
dimethyl 5-ethyl-4-methylidene-2-phenyloxolane-3,3-dicarboxylate
CID 101161340
4-hydroxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one
CID 134890192
methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 142132815
(1R,4S,5S)-1-acetyl-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 11183528
methyl 4-ethyl-2,5-diphenyl-5H-1,3-oxazole-4-carboxylate
CID 571094
methyl 3-oxo-5-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylate
CID 4919198
dimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 132522758

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,3aS,6S,6aR)-4-oxo-1,3,6-triphenyl-1,3,6,6a-tetrahydrofuro[3,4-c]furan-3a-carboxylate?
The IUPAC name of methyl (1S,3S,3aS,6S,6aR)-4-oxo-1,3,6-triphenyl-1,3,6,6a-tetrahydrofuro[3,4-c]furan-3a-carboxylate (CID 177446641) is methyl (1S,3S,3aS,6S,6aR)-4-oxo-1,3,6-triphenyl-1,3,6,6a-tetrahydrofuro[3,4-c]furan-3a-carboxylate.
What is the SMILES notation for methyl (1S,3S,3aS,6S,6aR)-4-oxo-1,3,6-triphenyl-1,3,6,6a-tetrahydrofuro[3,4-c]furan-3a-carboxylate?
The canonical SMILES for methyl (1S,3S,3aS,6S,6aR)-4-oxo-1,3,6-triphenyl-1,3,6,6a-tetrahydrofuro[3,4-c]furan-3a-carboxylate is COC(=O)[C@]12C(=O)O[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)O[C@H]2c1ccccc1.
What is the InChIKey of methyl (1S,3S,3aS,6S,6aR)-4-oxo-1,3,6-triphenyl-1,3,6,6a-tetrahydrofuro[3,4-c]furan-3a-carboxylate?
The InChIKey is OGBDQEPCBGTVNT-HQRDVSCTSA-N. The full InChI is InChI=1S/C26H22O5/c1-29-24(27)26-20(22(31-25(26)28)18-13-7-3-8-14-18)21(17-11-5-2-6-12-17)30-23(26)19-15-9-4-10-16-19/h2-16,20-23H,1H3/t20-,21-,22-,23+,26+/m1/s1.
What are the key properties of methyl (1S,3S,3aS,6S,6aR)-4-oxo-1,3,6-triphenyl-1,3,6,6a-tetrahydrofuro[3,4-c]furan-3a-carboxylate?
methyl (1S,3S,3aS,6S,6aR)-4-oxo-1,3,6-triphenyl-1,3,6,6a-tetrahydrofuro[3,4-c]furan-3a-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,3aS,6S,6aR)-4-oxo-1,3,6-triphenyl-1,3,6,6a-tetrahydrofuro[3,4-c]furan-3a-carboxylate is sourced from PubChem (CID 177446641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).