methyl 2-[(2R,3R,5R,6S)-6-[(2R)-but-3-en-2-yl]-3,5-dimethyloxan-2-yl]acetate

C14H24O3 — CID 154731549

IUPACmethyl 2-[(2R,3R,5R,6S)-6-[(2R)-but-3-en-2-yl]-3,5-dimethyloxan-2-yl]acetate
SMILESC=C[C@@H](C)[C@H]1O[C@H](CC(=O)OC)[C@H](C)C[C@H]1C
InChIInChI=1S/C14H24O3/c1-6-9(2)14-11(4)7-10(3)12(17-14)8-13(15)16-5/h6,9-12,14H,1,7-8H2,2-5H3/t9-,10-,11-,12-,14-/m1/s1
InChIKeyDGDPOCPRZQHEKA-CBLPJQPBSA-N
MW240.34 g/mol
LogP2.80
Rot. Bonds4

About methyl 2-[(2R,3R,5R,6S)-6-[(2R)-but-3-en-2-yl]-3,5-dimethyloxan-2-yl]acetate

methyl 2-[(2R,3R,5R,6S)-6-[(2R)-but-3-en-2-yl]-3,5-dimethyloxan-2-yl]acetate (PubChem CID 154731549) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is methyl 2-[(2R,3R,5R,6S)-6-[(2R)-but-3-en-2-yl]-3,5-dimethyloxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,5R,6S)-6-[(2R)-but-3-en-2-yl]-3,5-dimethyloxan-2-yl]acetate
PubChem CID154731549
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Namemethyl 2-[(2R,3R,5R,6S)-6-[(2R)-but-3-en-2-yl]-3,5-dimethyloxan-2-yl]acetate
SMILESC=C[C@@H](C)[C@H]1O[C@H](CC(=O)OC)[C@H](C)C[C@H]1C
InChIInChI=1S/C14H24O3/c1-6-9(2)14-11(4)7-10(3)12(17-14)8-13(15)16-5/h6,9-12,14H,1,7-8H2,2-5H3/t9-,10-,11-,12-,14-/m1/s1
InChIKeyDGDPOCPRZQHEKA-CBLPJQPBSA-N
XLogP2.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,3R,5R,6S)-6-[(2R)-but-3-en-2-yl]-3,5-dimethyloxan-2-yl]acetate with MolForge

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Related Compounds

(4R,5R)-4-ethenyl-5-nonyloxolan-2-one
CID 102462794
5-(but-3-en-1-yl)-3-propyldihydrofuran-2(3H)-one
CID 139586521
(3S,4S)-3-non-8-enyl-4-propyl-oxetan-2-one
CID 86576803
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-prop-2-enyloxan-2-one
CID 11150688
Diethyl (5-hexenyl)malonate
CID 10933663
(2S,3R,6R)-2-hex-5-enyl-3,6-dimethyloxan-4-one
CID 9794332
Ethyl 2-(1-hydroxycyclohexyl)but-3-enoate
CID 10242289
Ethyl 2-acetyl-3-ethenyldecanoate
CID 10912538
methyl 2-[(2S,6R)-6-prop-2-enyloxan-2-yl]acetate
CID 11252605
3-Allyl-6-butyltetrahydro-pyrane-2,4-dione
CID 11344852
Cyclohexanecarboxylic acid, 2-oxo-3-(2-propenyl)-, ethyl ester
CID 11413164
(3R,4S,5R,6R)-4-hydroxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-one
CID 11481545

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,5R,6S)-6-[(2R)-but-3-en-2-yl]-3,5-dimethyloxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,5R,6S)-6-[(2R)-but-3-en-2-yl]-3,5-dimethyloxan-2-yl]acetate (CID 154731549) is methyl 2-[(2R,3R,5R,6S)-6-[(2R)-but-3-en-2-yl]-3,5-dimethyloxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,5R,6S)-6-[(2R)-but-3-en-2-yl]-3,5-dimethyloxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,5R,6S)-6-[(2R)-but-3-en-2-yl]-3,5-dimethyloxan-2-yl]acetate is C=C[C@@H](C)[C@H]1O[C@H](CC(=O)OC)[C@H](C)C[C@H]1C.
What is the InChIKey of methyl 2-[(2R,3R,5R,6S)-6-[(2R)-but-3-en-2-yl]-3,5-dimethyloxan-2-yl]acetate?
The InChIKey is DGDPOCPRZQHEKA-CBLPJQPBSA-N. The full InChI is InChI=1S/C14H24O3/c1-6-9(2)14-11(4)7-10(3)12(17-14)8-13(15)16-5/h6,9-12,14H,1,7-8H2,2-5H3/t9-,10-,11-,12-,14-/m1/s1.
What are the key properties of methyl 2-[(2R,3R,5R,6S)-6-[(2R)-but-3-en-2-yl]-3,5-dimethyloxan-2-yl]acetate?
methyl 2-[(2R,3R,5R,6S)-6-[(2R)-but-3-en-2-yl]-3,5-dimethyloxan-2-yl]acetate has a molecular weight of 240.34 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,5R,6S)-6-[(2R)-but-3-en-2-yl]-3,5-dimethyloxan-2-yl]acetate is sourced from PubChem (CID 154731549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).