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

C28H36O6 — CID 101261594

IUPACbenzyl (2S)-2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]propanoate
SMILESC=C[C@@H](C)[C@@H]1O[C@](O)([C@H](C)C(=O)OCc2ccccc2)C[C@H](OCc2ccc(OC)cc2)[C@H]1C
InChIInChI=1S/C28H36O6/c1-6-19(2)26-20(3)25(32-17-23-12-14-24(31-5)15-13-23)16-28(30,34-26)21(4)27(29)33-18-22-10-8-7-9-11-22/h6-15,19-21,25-26,30H,1,16-18H2,2-5H3/t19-,20-,21-,25+,26+,28+/m1/s1
InChIKeyYZBAMMKSZBRXBI-GRLVHZBNSA-N
MW468.59 g/mol
LogP4.90
Rot. Bonds10

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

benzyl (2S)-2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]propanoate (PubChem CID 101261594) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is benzyl (2S)-2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]propanoate
PubChem CID101261594
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Namebenzyl (2S)-2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]propanoate
SMILESC=C[C@@H](C)[C@@H]1O[C@](O)([C@H](C)C(=O)OCc2ccccc2)C[C@H](OCc2ccc(OC)cc2)[C@H]1C
InChIInChI=1S/C28H36O6/c1-6-19(2)26-20(3)25(32-17-23-12-14-24(31-5)15-13-23)16-28(30,34-26)21(4)27(29)33-18-22-10-8-7-9-11-22/h6-15,19-21,25-26,30H,1,16-18H2,2-5H3/t19-,20-,21-,25+,26+,28+/m1/s1
InChIKeyYZBAMMKSZBRXBI-GRLVHZBNSA-N
XLogP4.90
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]propanoate with MolForge

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Related Compounds

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
(4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-one
CID 11738257
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 10604284
1-methoxy-4-[[(1S,2R,3R,4S,5S,6R)-2,3,6-tris(phenylmethoxy)-4,5-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 11966709
CID 174074217
CID 174074217
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
(4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate
CID 61303711
(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol
CID 11060387
(1S,2S,3S,4S,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexan-1-ol
CID 46845459
(4-methoxyphenyl)methyl 2-amino-2-cyclopropylacetate
CID 62695261

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]propanoate?
The IUPAC name of benzyl (2S)-2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]propanoate (CID 101261594) is benzyl (2S)-2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]propanoate.
What is the SMILES notation for benzyl (2S)-2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]propanoate?
The canonical SMILES for benzyl (2S)-2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]propanoate is C=C[C@@H](C)[C@@H]1O[C@](O)([C@H](C)C(=O)OCc2ccccc2)C[C@H](OCc2ccc(OC)cc2)[C@H]1C.
What is the InChIKey of benzyl (2S)-2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]propanoate?
The InChIKey is YZBAMMKSZBRXBI-GRLVHZBNSA-N. The full InChI is InChI=1S/C28H36O6/c1-6-19(2)26-20(3)25(32-17-23-12-14-24(31-5)15-13-23)16-28(30,34-26)21(4)27(29)33-18-22-10-8-7-9-11-22/h6-15,19-21,25-26,30H,1,16-18H2,2-5H3/t19-,20-,21-,25+,26+,28+/m1/s1.
What are the key properties of benzyl (2S)-2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]propanoate?
benzyl (2S)-2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]propanoate has a molecular weight of 468.59 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]propanoate is sourced from PubChem (CID 101261594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).