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

C13H22O3 — CID 154731540

IUPAC[(2S,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](OC(C)=O)[C@H](C)C[C@H]1C
InChIInChI=1S/C13H22O3/c1-6-8(2)12-9(3)7-10(4)13(16-12)15-11(5)14/h6,8-10,12-13H,1,7H2,2-5H3/t8-,9-,10-,12-,13-/m1/s1
InChIKeyQPJDBTCKGMAHRN-AIPRNEOBSA-N
MW226.32 g/mol
LogP2.76
Rot. Bonds3

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

[(2S,3R,5R,6S)-6-[(2R)-but-3-en-2-yl]-3,5-dimethyloxan-2-yl] acetate (PubChem CID 154731540) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is [(2S,3R,5R,6S)-6-[(2R)-but-3-en-2-yl]-3,5-dimethyloxan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,5R,6S)-6-[(2R)-but-3-en-2-yl]-3,5-dimethyloxan-2-yl] acetate
PubChem CID154731540
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name[(2S,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](OC(C)=O)[C@H](C)C[C@H]1C
InChIInChI=1S/C13H22O3/c1-6-8(2)12-9(3)7-10(4)13(16-12)15-11(5)14/h6,8-10,12-13H,1,7H2,2-5H3/t8-,9-,10-,12-,13-/m1/s1
InChIKeyQPJDBTCKGMAHRN-AIPRNEOBSA-N
XLogP2.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

6-Isobutyl-4-methylene-2-ethoxytetrahydro-2h-pyran
CID 129746167
[(3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl] acetate
CID 134964272
(3-Prop-2-enyloxan-2-yl) butanoate
CID 15372490
[(2R,4S,5R)-6-ethyl-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate
CID 58030352
[(3R,4S,6R)-3,4,5-trimethyl-6-oct-7-enoxyoxan-2-yl]methyl acetate
CID 58059596
(6-Ethenyl-6-ethyl-3,4,5-trimethyloxan-2-yl) acetate
CID 58210481
(4S,6R)-2-ethyl-3,4,5-trimethyl-6-pent-4-enoxyoxane
CID 58658291
(3R,4S,5R,6S)-2-methoxy-4-(methoxymethoxy)-3,5-dimethyl-6-prop-2-enyloxane
CID 67148123
[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate
CID 67522809
[(3S,4S,6R)-3,4,5-trimethyl-6-oct-7-enoxyoxan-2-yl]methyl acetate
CID 68012872
(2R,3R,4S,5S,6S)-2-methoxy-4-(methoxymethoxy)-3,5-dimethyl-6-prop-2-enyloxane
CID 89207226
[(2R,4S,5R)-2-dodec-11-en-2-yloxy-4,5,6-trimethyloxan-3-yl] acetate
CID 129086476

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R,6S)-6-[(2R)-but-3-en-2-yl]-3,5-dimethyloxan-2-yl] acetate?
The IUPAC name of [(2S,3R,5R,6S)-6-[(2R)-but-3-en-2-yl]-3,5-dimethyloxan-2-yl] acetate (CID 154731540) is [(2S,3R,5R,6S)-6-[(2R)-but-3-en-2-yl]-3,5-dimethyloxan-2-yl] acetate.
What is the SMILES notation for [(2S,3R,5R,6S)-6-[(2R)-but-3-en-2-yl]-3,5-dimethyloxan-2-yl] acetate?
The canonical SMILES for [(2S,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](OC(C)=O)[C@H](C)C[C@H]1C.
What is the InChIKey of [(2S,3R,5R,6S)-6-[(2R)-but-3-en-2-yl]-3,5-dimethyloxan-2-yl] acetate?
The InChIKey is QPJDBTCKGMAHRN-AIPRNEOBSA-N. The full InChI is InChI=1S/C13H22O3/c1-6-8(2)12-9(3)7-10(4)13(16-12)15-11(5)14/h6,8-10,12-13H,1,7H2,2-5H3/t8-,9-,10-,12-,13-/m1/s1.
What are the key properties of [(2S,3R,5R,6S)-6-[(2R)-but-3-en-2-yl]-3,5-dimethyloxan-2-yl] acetate?
[(2S,3R,5R,6S)-6-[(2R)-but-3-en-2-yl]-3,5-dimethyloxan-2-yl] acetate has a molecular weight of 226.32 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5R,6S)-6-[(2R)-but-3-en-2-yl]-3,5-dimethyloxan-2-yl] acetate is sourced from PubChem (CID 154731540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).