methyl (2S,3S,6S)-3-methyl-2-[(E)-1-phenylprop-1-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate

C17H20O3 — CID 15441280

IUPACmethyl (2S,3S,6S)-3-methyl-2-[(E)-1-phenylprop-1-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)[C@@H]1C=C[C@H](C)[C@@H](/C(C)=C/c2ccccc2)O1
InChIInChI=1S/C17H20O3/c1-12-9-10-15(17(18)19-3)20-16(12)13(2)11-14-7-5-4-6-8-14/h4-12,15-16H,1-3H3/b13-11+/t12-,15-,16-/m0/s1
InChIKeyNEGYMLLXLNZWQB-YBKXGWFCSA-N
MW272.34 g/mol
LogP3.22
Rot. Bonds3

About methyl (2S,3S,6S)-3-methyl-2-[(E)-1-phenylprop-1-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate

methyl (2S,3S,6S)-3-methyl-2-[(E)-1-phenylprop-1-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate (PubChem CID 15441280) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl (2S,3S,6S)-3-methyl-2-[(E)-1-phenylprop-1-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,6S)-3-methyl-2-[(E)-1-phenylprop-1-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate
PubChem CID15441280
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Namemethyl (2S,3S,6S)-3-methyl-2-[(E)-1-phenylprop-1-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)[C@@H]1C=C[C@H](C)[C@@H](/C(C)=C/c2ccccc2)O1
InChIInChI=1S/C17H20O3/c1-12-9-10-15(17(18)19-3)20-16(12)13(2)11-14-7-5-4-6-8-14/h4-12,15-16H,1-3H3/b13-11+/t12-,15-,16-/m0/s1
InChIKeyNEGYMLLXLNZWQB-YBKXGWFCSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S,3R)-3-[(E)-1-phenylprop-1-en-2-yl]oxirane-2-carboxylate
CID 102157745
methyl (2S,3S,6S)-2-[(E)-2-[dimethyl(phenyl)silyl]ethenyl]-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 11472561
methyl (2S,3R,6S)-3-methyl-2-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-6-carboxylate
CID 25258640
2-methoxy-3-phenylprop-2-enoic acid
CID 7021154
methyl (2S,3R,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-3,6-dihydro-2H-pyran-2-carboxylate
CID 10733309
(Z)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 7429607
CID 159805914
CID 159805914
(2R)-2-[(E)-1-phenylprop-1-en-2-yl]oxirane
CID 178197611
trans-dimethyl (1R,2R)-3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 882276
europium;tris(2-methoxy-3-phenylprop-2-enoic acid)
CID 169448208
(Z)-1-methoxy-2-phenylethenethiol
CID 12543362
methyl 1-(2-methyl-3-phenylprop-2-enoyl)piperidine-4-carboxylate
CID 889257

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,6S)-3-methyl-2-[(E)-1-phenylprop-1-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2S,3S,6S)-3-methyl-2-[(E)-1-phenylprop-1-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate (CID 15441280) is methyl (2S,3S,6S)-3-methyl-2-[(E)-1-phenylprop-1-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2S,3S,6S)-3-methyl-2-[(E)-1-phenylprop-1-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2S,3S,6S)-3-methyl-2-[(E)-1-phenylprop-1-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate is COC(=O)[C@@H]1C=C[C@H](C)[C@@H](/C(C)=C/c2ccccc2)O1.
What is the InChIKey of methyl (2S,3S,6S)-3-methyl-2-[(E)-1-phenylprop-1-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate?
The InChIKey is NEGYMLLXLNZWQB-YBKXGWFCSA-N. The full InChI is InChI=1S/C17H20O3/c1-12-9-10-15(17(18)19-3)20-16(12)13(2)11-14-7-5-4-6-8-14/h4-12,15-16H,1-3H3/b13-11+/t12-,15-,16-/m0/s1.
What are the key properties of methyl (2S,3S,6S)-3-methyl-2-[(E)-1-phenylprop-1-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate?
methyl (2S,3S,6S)-3-methyl-2-[(E)-1-phenylprop-1-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate has a molecular weight of 272.34 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,6S)-3-methyl-2-[(E)-1-phenylprop-1-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 15441280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).