ethyl 2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]acetate

C22H32O6 — CID 11176826

IUPACethyl 2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]acetate
SMILESC=C[C@@H](C)[C@@H]1O[C@](O)(CC(=O)OCC)C[C@H](OCc2ccc(OC)cc2)[C@H]1C
InChIInChI=1S/C22H32O6/c1-6-15(3)21-16(4)19(12-22(24,28-21)13-20(23)26-7-2)27-14-17-8-10-18(25-5)11-9-17/h6,8-11,15-16,19,21,24H,1,7,12-14H2,2-5H3/t15-,16-,19+,21+,22+/m1/s1
InChIKeyGRSBZMOATWUQEQ-XQAUGQPQSA-N
MW392.49 g/mol
LogP3.47
Rot. Bonds9

About ethyl 2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]acetate

ethyl 2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]acetate (PubChem CID 11176826) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is ethyl 2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]acetate
PubChem CID11176826
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Nameethyl 2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]acetate
SMILESC=C[C@@H](C)[C@@H]1O[C@](O)(CC(=O)OCC)C[C@H](OCc2ccc(OC)cc2)[C@H]1C
InChIInChI=1S/C22H32O6/c1-6-15(3)21-16(4)19(12-22(24,28-21)13-20(23)26-7-2)27-14-17-8-10-18(25-5)11-9-17/h6,8-11,15-16,19,21,24H,1,7,12-14H2,2-5H3/t15-,16-,19+,21+,22+/m1/s1
InChIKeyGRSBZMOATWUQEQ-XQAUGQPQSA-N
XLogP3.47
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]acetate (CID 11176826) is ethyl 2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]acetate is C=C[C@@H](C)[C@@H]1O[C@](O)(CC(=O)OCC)C[C@H](OCc2ccc(OC)cc2)[C@H]1C.
What is the InChIKey of ethyl 2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]acetate?
The InChIKey is GRSBZMOATWUQEQ-XQAUGQPQSA-N. The full InChI is InChI=1S/C22H32O6/c1-6-15(3)21-16(4)19(12-22(24,28-21)13-20(23)26-7-2)27-14-17-8-10-18(25-5)11-9-17/h6,8-11,15-16,19,21,24H,1,7,12-14H2,2-5H3/t15-,16-,19+,21+,22+/m1/s1.
What are the key properties of ethyl 2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]acetate?
ethyl 2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]acetate has a molecular weight of 392.49 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]acetate is sourced from PubChem (CID 11176826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).