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

C13H20O3 — CID 134928749

IUPACmethyl (2S,3S,6S)-3-methyl-2-[(E)-pent-2-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate
SMILESCC/C=C(\C)[C@H]1O[C@H](C(=O)OC)C=C[C@@H]1C
InChIInChI=1S/C13H20O3/c1-5-6-9(2)12-10(3)7-8-11(16-12)13(14)15-4/h6-8,10-12H,5H2,1-4H3/b9-6+/t10-,11-,12+/m0/s1
InChIKeyJXCVXVSPEOBRFG-BVJHZIECSA-N
MW224.30 g/mol
LogP2.48
Rot. Bonds3

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

methyl (2S,3S,6S)-3-methyl-2-[(E)-pent-2-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate (PubChem CID 134928749) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl (2S,3S,6S)-3-methyl-2-[(E)-pent-2-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,6S)-3-methyl-2-[(E)-pent-2-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate
PubChem CID134928749
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl (2S,3S,6S)-3-methyl-2-[(E)-pent-2-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate
SMILESCC/C=C(\C)[C@H]1O[C@H](C(=O)OC)C=C[C@@H]1C
InChIInChI=1S/C13H20O3/c1-5-6-9(2)12-10(3)7-8-11(16-12)13(14)15-4/h6-8,10-12H,5H2,1-4H3/b9-6+/t10-,11-,12+/m0/s1
InChIKeyJXCVXVSPEOBRFG-BVJHZIECSA-N
XLogP2.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,6S)-3-methyl-2-[(E)-pent-2-en-2-yl]-3,6-dihydro-2H-pyran-6-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

[2-[(E)-4-cyclohex-3-en-1-yl-3-methylbut-3-en-2-yl]oxy-2-methylpropyl] 2-methylpropanoate
CID 68112105
methyl (2S,6S)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 10511355
methyl (2R,6R)-2-tert-butyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 10631818
methyl (2S,6R)-2-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 10820815
methyl (2R,3S,6R)-2-butyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 11148550
propan-2-yl 2-[(E)-2-methylhex-4-en-3-yl]oxyacetate
CID 13673785
methyl (2R,3S,6R)-3-methyl-2-propan-2-yl-3,6-dihydro-2H-pyran-6-carboxylate
CID 15441274
methyl (2R,3S,6S)-2-butyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 15441275
methyl (2S,6R)-2-[(E)-pent-2-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate
CID 101342640
methyl (2S,6S)-2-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 131850418
methyl (2R,6S)-5-methyl-6-propan-2-yl-3,6-dihydro-2H-pyran-2-carboxylate
CID 134862553
propan-2-yl 2-[(E,3R)-2-methylhex-4-en-3-yl]oxyacetate
CID 134880617

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,6S)-3-methyl-2-[(E)-pent-2-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2S,3S,6S)-3-methyl-2-[(E)-pent-2-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate (CID 134928749) is methyl (2S,3S,6S)-3-methyl-2-[(E)-pent-2-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2S,3S,6S)-3-methyl-2-[(E)-pent-2-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2S,3S,6S)-3-methyl-2-[(E)-pent-2-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate is CC/C=C(\C)[C@H]1O[C@H](C(=O)OC)C=C[C@@H]1C.
What is the InChIKey of methyl (2S,3S,6S)-3-methyl-2-[(E)-pent-2-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate?
The InChIKey is JXCVXVSPEOBRFG-BVJHZIECSA-N. The full InChI is InChI=1S/C13H20O3/c1-5-6-9(2)12-10(3)7-8-11(16-12)13(14)15-4/h6-8,10-12H,5H2,1-4H3/b9-6+/t10-,11-,12+/m0/s1.
What are the key properties of methyl (2S,3S,6S)-3-methyl-2-[(E)-pent-2-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate?
methyl (2S,3S,6S)-3-methyl-2-[(E)-pent-2-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.48, 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)-pent-2-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 134928749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).