methyl 2-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate

C13H22O4 — CID 10857651

IUPACmethyl 2-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate
SMILESC/C=C/[C@H]1OC(C)(C)O[C@H](CC(=O)OC)[C@@H]1C
InChIInChI=1S/C13H22O4/c1-6-7-10-9(2)11(8-12(14)15-5)17-13(3,4)16-10/h6-7,9-11H,8H2,1-5H3/b7-6+/t9-,10-,11-/m1/s1
InChIKeyOUGYIEVBUHQKQW-AWSRTYMGSA-N
MW242.31 g/mol
LogP2.28
Rot. Bonds3

About methyl 2-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate

methyl 2-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate (PubChem CID 10857651) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl 2-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate
PubChem CID10857651
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl 2-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate
SMILESC/C=C/[C@H]1OC(C)(C)O[C@H](CC(=O)OC)[C@@H]1C
InChIInChI=1S/C13H22O4/c1-6-7-10-9(2)11(8-12(14)15-5)17-13(3,4)16-10/h6-7,9-11H,8H2,1-5H3/b7-6+/t9-,10-,11-/m1/s1
InChIKeyOUGYIEVBUHQKQW-AWSRTYMGSA-N
XLogP2.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate with MolForge

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Related Compounds

2-[(3R,6R,8S,10R)-2-[(2R)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]acetic acid
CID 139597700
4-Hydroxy-3,5-dimethyl-6-(3-methylpent-1-enyl)oxan-2-one
CID 76418366
CID 101542392
CID 101542392
Methyl 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
CID 14917437
Dimethyl 2-(4-acetyloxycyclopent-2-en-1-yl)propanedioate
CID 12846345
dimethyl 2-[(1R,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate
CID 11207576
ethyl 2-[(4R)-6-[(E)-2-[bis(3-methylbutan-2-yl)boranyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 134886770
prop-2-enyl (1S,4S,6S)-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 134900832
diethyl 2-[(1S,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate
CID 134963877
methyl 2-[(1R,5R)-5-acetyloxycyclohex-3-en-1-yl]acetate
CID 135045397
methyl (1R,4S,5S,8S)-8-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.1]oct-6-ene-4-carboxylate
CID 139265817
methyl (1S,4S,5R)-3-oxo-2-oxabicyclo[3.2.1]oct-6-ene-4-carboxylate
CID 139265907

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate?
The IUPAC name of methyl 2-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate (CID 10857651) is methyl 2-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate?
The canonical SMILES for methyl 2-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate is C/C=C/[C@H]1OC(C)(C)O[C@H](CC(=O)OC)[C@@H]1C.
What is the InChIKey of methyl 2-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate?
The InChIKey is OUGYIEVBUHQKQW-AWSRTYMGSA-N. The full InChI is InChI=1S/C13H22O4/c1-6-7-10-9(2)11(8-12(14)15-5)17-13(3,4)16-10/h6-7,9-11H,8H2,1-5H3/b7-6+/t9-,10-,11-/m1/s1.
What are the key properties of methyl 2-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate?
methyl 2-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate has a molecular weight of 242.31 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 10857651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).