methyl 2-[(2R,5R,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetate

C12H20O3 — CID 162415892

IUPACmethyl 2-[(2R,5R,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetate
SMILESC/C=C/[C@H]1O[C@@H](CC(=O)OC)CC[C@H]1C
InChIInChI=1S/C12H20O3/c1-4-5-11-9(2)6-7-10(15-11)8-12(13)14-3/h4-5,9-11H,6-8H2,1-3H3/b5-4+/t9-,10-,11-/m1/s1
InChIKeyWCXHTKLEVVNTAA-VMZVSEJASA-N
MW212.29 g/mol
LogP2.31
Rot. Bonds3

About methyl 2-[(2R,5R,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetate

methyl 2-[(2R,5R,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetate (PubChem CID 162415892) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl 2-[(2R,5R,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,5R,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetate
PubChem CID162415892
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl 2-[(2R,5R,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetate
SMILESC/C=C/[C@H]1O[C@@H](CC(=O)OC)CC[C@H]1C
InChIInChI=1S/C12H20O3/c1-4-5-11-9(2)6-7-10(15-11)8-12(13)14-3/h4-5,9-11H,6-8H2,1-3H3/b5-4+/t9-,10-,11-/m1/s1
InChIKeyWCXHTKLEVVNTAA-VMZVSEJASA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,5R,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetate with MolForge

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Related Compounds

MKN-003a
CID 11075054
Carvyl palmitate
CID 73425517
Plakortide H
CID 10044448
plakortide M methyl ester
CID 10383392
(4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one
CID 14376452
Plakortide K
CID 23424765
methyl 2-[(3S,4R,6S)-4,6-diethyl-6-[(1E,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetate
CID 10499160
Ethyl Didehydroplakortide Z
CID 10401631
methyl 2-[(3S,4S,6R)-6-[(1E,4R,5E)-2,4-diethylocta-1,5-dienyl]-4,6-diethyldioxan-3-yl]acetate
CID 10452393
(2S)-2-(6-methyl-7-oxooctyl)-2H-furan-5-one
CID 10799173
(4R,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one
CID 14376453
Plakorstatin 1
CID 44585485

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,5R,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,5R,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetate (CID 162415892) is methyl 2-[(2R,5R,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,5R,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,5R,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetate is C/C=C/[C@H]1O[C@@H](CC(=O)OC)CC[C@H]1C.
What is the InChIKey of methyl 2-[(2R,5R,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetate?
The InChIKey is WCXHTKLEVVNTAA-VMZVSEJASA-N. The full InChI is InChI=1S/C12H20O3/c1-4-5-11-9(2)6-7-10(15-11)8-12(13)14-3/h4-5,9-11H,6-8H2,1-3H3/b5-4+/t9-,10-,11-/m1/s1.
What are the key properties of methyl 2-[(2R,5R,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetate?
methyl 2-[(2R,5R,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetate has a molecular weight of 212.29 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,5R,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetate is sourced from PubChem (CID 162415892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).