methyl (2R,6R)-2-tert-butyl-3,6-dihydro-2H-pyran-6-carboxylate

C11H18O3 — CID 10631818

IUPACmethyl (2R,6R)-2-tert-butyl-3,6-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)[C@H]1C=CC[C@H](C(C)(C)C)O1
InChIInChI=1S/C11H18O3/c1-11(2,3)9-7-5-6-8(14-9)10(12)13-4/h5-6,8-9H,7H2,1-4H3/t8-,9-/m1/s1
InChIKeyBSOSEUWTXDOBIM-RKDXNWHRSA-N
MW198.26 g/mol
LogP1.92
Rot. Bonds1

About methyl (2R,6R)-2-tert-butyl-3,6-dihydro-2H-pyran-6-carboxylate

methyl (2R,6R)-2-tert-butyl-3,6-dihydro-2H-pyran-6-carboxylate (PubChem CID 10631818) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (2R,6R)-2-tert-butyl-3,6-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,6R)-2-tert-butyl-3,6-dihydro-2H-pyran-6-carboxylate
PubChem CID10631818
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (2R,6R)-2-tert-butyl-3,6-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)[C@H]1C=CC[C@H](C(C)(C)C)O1
InChIInChI=1S/C11H18O3/c1-11(2,3)9-7-5-6-8(14-9)10(12)13-4/h5-6,8-9H,7H2,1-4H3/t8-,9-/m1/s1
InChIKeyBSOSEUWTXDOBIM-RKDXNWHRSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.92
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

ethyl (2S,5S)-5-tert-butyl-2,5-dimethylfuran-2-carboxylate
CID 21630658
2,2-Dimethylphenoxyacetic acid
CID 67854668
methyl (2S,6S)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 10511355
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
ethyl (2S,5S)-5-tert-butyl-5-methyl-2H-furan-2-carboxylate
CID 11148552
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,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-carboxylate
CID 102376970
methyl (2S,6S)-2-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 131850418

Frequently Asked Questions

What is the IUPAC name of methyl (2R,6R)-2-tert-butyl-3,6-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,6R)-2-tert-butyl-3,6-dihydro-2H-pyran-6-carboxylate (CID 10631818) is methyl (2R,6R)-2-tert-butyl-3,6-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,6R)-2-tert-butyl-3,6-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,6R)-2-tert-butyl-3,6-dihydro-2H-pyran-6-carboxylate is COC(=O)[C@H]1C=CC[C@H](C(C)(C)C)O1.
What is the InChIKey of methyl (2R,6R)-2-tert-butyl-3,6-dihydro-2H-pyran-6-carboxylate?
The InChIKey is BSOSEUWTXDOBIM-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H18O3/c1-11(2,3)9-7-5-6-8(14-9)10(12)13-4/h5-6,8-9H,7H2,1-4H3/t8-,9-/m1/s1.
What are the key properties of methyl (2R,6R)-2-tert-butyl-3,6-dihydro-2H-pyran-6-carboxylate?
methyl (2R,6R)-2-tert-butyl-3,6-dihydro-2H-pyran-6-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,6R)-2-tert-butyl-3,6-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 10631818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).