methyl (2R,3S,6R)-3-methyl-2-propan-2-yl-3,6-dihydro-2H-pyran-6-carboxylate

C11H18O3 — CID 15441274

IUPACmethyl (2R,3S,6R)-3-methyl-2-propan-2-yl-3,6-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)[C@H]1C=C[C@H](C)[C@@H](C(C)C)O1
InChIInChI=1S/C11H18O3/c1-7(2)10-8(3)5-6-9(14-10)11(12)13-4/h5-10H,1-4H3/t8-,9+,10+/m0/s1
InChIKeyKCFBNVZMPISXKL-IVZWLZJFSA-N
MW198.26 g/mol
LogP1.78
Rot. Bonds2

About methyl (2R,3S,6R)-3-methyl-2-propan-2-yl-3,6-dihydro-2H-pyran-6-carboxylate

methyl (2R,3S,6R)-3-methyl-2-propan-2-yl-3,6-dihydro-2H-pyran-6-carboxylate (PubChem CID 15441274) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (2R,3S,6R)-3-methyl-2-propan-2-yl-3,6-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,6R)-3-methyl-2-propan-2-yl-3,6-dihydro-2H-pyran-6-carboxylate
PubChem CID15441274
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (2R,3S,6R)-3-methyl-2-propan-2-yl-3,6-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)[C@H]1C=C[C@H](C)[C@@H](C(C)C)O1
InChIInChI=1S/C11H18O3/c1-7(2)10-8(3)5-6-9(14-10)11(12)13-4/h5-10H,1-4H3/t8-,9+,10+/m0/s1
InChIKeyKCFBNVZMPISXKL-IVZWLZJFSA-N
XLogP1.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.78
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

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
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 3,6-dihydro-2H-pyran-6-carboxylate
CID 15312700
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
(5R,6R)-6-ethenyl-5-propan-2-yl-1,4-dioxan-2-one
CID 101952786
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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,6R)-3-methyl-2-propan-2-yl-3,6-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,3S,6R)-3-methyl-2-propan-2-yl-3,6-dihydro-2H-pyran-6-carboxylate (CID 15441274) is methyl (2R,3S,6R)-3-methyl-2-propan-2-yl-3,6-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3S,6R)-3-methyl-2-propan-2-yl-3,6-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3S,6R)-3-methyl-2-propan-2-yl-3,6-dihydro-2H-pyran-6-carboxylate is COC(=O)[C@H]1C=C[C@H](C)[C@@H](C(C)C)O1.
What is the InChIKey of methyl (2R,3S,6R)-3-methyl-2-propan-2-yl-3,6-dihydro-2H-pyran-6-carboxylate?
The InChIKey is KCFBNVZMPISXKL-IVZWLZJFSA-N. The full InChI is InChI=1S/C11H18O3/c1-7(2)10-8(3)5-6-9(14-10)11(12)13-4/h5-10H,1-4H3/t8-,9+,10+/m0/s1.
What are the key properties of methyl (2R,3S,6R)-3-methyl-2-propan-2-yl-3,6-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3S,6R)-3-methyl-2-propan-2-yl-3,6-dihydro-2H-pyran-6-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,6R)-3-methyl-2-propan-2-yl-3,6-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 15441274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).