methyl (3aS,4R,5R,7aR)-5-[(1S)-2,2-diphenylcyclopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate

C25H24O4 — CID 101436710

IUPACmethyl (3aS,4R,5R,7aR)-5-[(1S)-2,2-diphenylcyclopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]([C@@H]2CC2(c2ccccc2)c2ccccc2)C=C[C@H]2COC(=O)[C@H]12
InChIInChI=1S/C25H24O4/c1-28-23(26)22-19(13-12-16-15-29-24(27)21(16)22)20-14-25(20,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,16,19-22H,14-15H2,1H3/t16-,19+,20-,21-,22+/m0/s1
InChIKeyQPPMFOLNAIKOBM-WWOGRVQXSA-N
MW388.46 g/mol
LogP3.76
Rot. Bonds4

About methyl (3aS,4R,5R,7aR)-5-[(1S)-2,2-diphenylcyclopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate

methyl (3aS,4R,5R,7aR)-5-[(1S)-2,2-diphenylcyclopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (PubChem CID 101436710) has the molecular formula C25H24O4 and a molecular weight of 388.46 g/mol. Its IUPAC name is methyl (3aS,4R,5R,7aR)-5-[(1S)-2,2-diphenylcyclopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,5R,7aR)-5-[(1S)-2,2-diphenylcyclopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
PubChem CID101436710
Molecular FormulaC25H24O4
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Namemethyl (3aS,4R,5R,7aR)-5-[(1S)-2,2-diphenylcyclopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]([C@@H]2CC2(c2ccccc2)c2ccccc2)C=C[C@H]2COC(=O)[C@H]12
InChIInChI=1S/C25H24O4/c1-28-23(26)22-19(13-12-16-15-29-24(27)21(16)22)20-14-25(20,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,16,19-22H,14-15H2,1H3/t16-,19+,20-,21-,22+/m0/s1
InChIKeyQPPMFOLNAIKOBM-WWOGRVQXSA-N
XLogP3.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,5R,7aR)-5-[(1S)-2,2-diphenylcyclopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The IUPAC name of methyl (3aS,4R,5R,7aR)-5-[(1S)-2,2-diphenylcyclopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (CID 101436710) is methyl (3aS,4R,5R,7aR)-5-[(1S)-2,2-diphenylcyclopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.
What is the SMILES notation for methyl (3aS,4R,5R,7aR)-5-[(1S)-2,2-diphenylcyclopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The canonical SMILES for methyl (3aS,4R,5R,7aR)-5-[(1S)-2,2-diphenylcyclopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is COC(=O)[C@@H]1[C@@H]([C@@H]2CC2(c2ccccc2)c2ccccc2)C=C[C@H]2COC(=O)[C@H]12.
What is the InChIKey of methyl (3aS,4R,5R,7aR)-5-[(1S)-2,2-diphenylcyclopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The InChIKey is QPPMFOLNAIKOBM-WWOGRVQXSA-N. The full InChI is InChI=1S/C25H24O4/c1-28-23(26)22-19(13-12-16-15-29-24(27)21(16)22)20-14-25(20,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,16,19-22H,14-15H2,1H3/t16-,19+,20-,21-,22+/m0/s1.
What are the key properties of methyl (3aS,4R,5R,7aR)-5-[(1S)-2,2-diphenylcyclopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
methyl (3aS,4R,5R,7aR)-5-[(1S)-2,2-diphenylcyclopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,5R,7aR)-5-[(1S)-2,2-diphenylcyclopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is sourced from PubChem (CID 101436710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).