methyl (4aR,5S,8aS)-5-phenyl-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate

C15H16O5 — CID 10731155

IUPACmethyl (4aR,5S,8aS)-5-phenyl-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate
SMILESCOC(=O)C1=C[C@H](c2ccccc2)[C@@H]2COCO[C@@H]2O1
InChIInChI=1S/C15H16O5/c1-17-14(16)13-7-11(10-5-3-2-4-6-10)12-8-18-9-19-15(12)20-13/h2-7,11-12,15H,8-9H2,1H3/t11-,12+,15-/m1/s1
InChIKeyRUINMEMPWFXNOC-TYNCELHUSA-N
MW276.29 g/mol
LogP1.80
Rot. Bonds2

About methyl (4aR,5S,8aS)-5-phenyl-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate

methyl (4aR,5S,8aS)-5-phenyl-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate (PubChem CID 10731155) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl (4aR,5S,8aS)-5-phenyl-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,5S,8aS)-5-phenyl-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate
PubChem CID10731155
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Namemethyl (4aR,5S,8aS)-5-phenyl-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate
SMILESCOC(=O)C1=C[C@H](c2ccccc2)[C@@H]2COCO[C@@H]2O1
InChIInChI=1S/C15H16O5/c1-17-14(16)13-7-11(10-5-3-2-4-6-10)12-8-18-9-19-15(12)20-13/h2-7,11-12,15H,8-9H2,1H3/t11-,12+,15-/m1/s1
InChIKeyRUINMEMPWFXNOC-TYNCELHUSA-N
XLogP1.80
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (4aR,5S,8aS)-5-phenyl-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3R,4S)-2-hydroxy-3-methyl-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 102492997
methyl (2R,3S)-3-phenyl-2-[(E)-prop-1-enyl]-2,3-dihydrofuran-5-carboxylate
CID 101123064
methyl (2R,3S,4S)-2-[(4R)-4-ethyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-diphenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 102157062
methyl (2R,4S)-4-(4-methylphenyl)-2-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 102435709
methyl 4-phenyl-2-[tri(propan-2-yl)silylmethyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 71714778
methyl (3R,4R)-4-methyl-3-phenylcycloheptene-1-carboxylate
CID 71108999
methyl (2S,4S)-2-naphthalen-2-yl-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 10759883
dimethyl (2R,5R)-2,5-diphenyl-2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
CID 101203349
methyl (2S,5S)-2-methyl-5-phenyl-2,5-dihydrofuran-3-carboxylate
CID 10560758
methyl (4S,4aR,8aR)-4-phenyl-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate
CID 12072267
methyl (2R,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 11442337
methyl (4S,4aR,7R,8aR)-4-(4-bromophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran-2-carboxylate
CID 154714520

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,5S,8aS)-5-phenyl-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate?
The IUPAC name of methyl (4aR,5S,8aS)-5-phenyl-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate (CID 10731155) is methyl (4aR,5S,8aS)-5-phenyl-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate.
What is the SMILES notation for methyl (4aR,5S,8aS)-5-phenyl-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate?
The canonical SMILES for methyl (4aR,5S,8aS)-5-phenyl-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate is COC(=O)C1=C[C@H](c2ccccc2)[C@@H]2COCO[C@@H]2O1.
What is the InChIKey of methyl (4aR,5S,8aS)-5-phenyl-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate?
The InChIKey is RUINMEMPWFXNOC-TYNCELHUSA-N. The full InChI is InChI=1S/C15H16O5/c1-17-14(16)13-7-11(10-5-3-2-4-6-10)12-8-18-9-19-15(12)20-13/h2-7,11-12,15H,8-9H2,1H3/t11-,12+,15-/m1/s1.
What are the key properties of methyl (4aR,5S,8aS)-5-phenyl-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate?
methyl (4aR,5S,8aS)-5-phenyl-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate has a molecular weight of 276.29 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,5S,8aS)-5-phenyl-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate is sourced from PubChem (CID 10731155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).