[(3S,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-(2-phenylethoxy)oxan-3-yl] 3-phenylprop-2-enoate

C24H28O7 — CID 91559965

IUPAC[(3S,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-(2-phenylethoxy)oxan-3-yl] 3-phenylprop-2-enoate
SMILESCOC1C(O)[C@H](OCCc2ccccc2)OC(CO)[C@@H]1OC(=O)C=Cc1ccccc1
InChIInChI=1S/C24H28O7/c1-28-23-21(27)24(29-15-14-18-10-6-3-7-11-18)30-19(16-25)22(23)31-20(26)13-12-17-8-4-2-5-9-17/h2-13,19,21-25,27H,14-16H2,1H3/t19?,21?,22-,23?,24+/m0/s1
InChIKeyMTMGFEMLGRYZRC-TYXDZGKNSA-N
MW428.48 g/mol
LogP1.96
Rot. Bonds9

About [(3S,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-(2-phenylethoxy)oxan-3-yl] 3-phenylprop-2-enoate

[(3S,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-(2-phenylethoxy)oxan-3-yl] 3-phenylprop-2-enoate (PubChem CID 91559965) has the molecular formula C24H28O7 and a molecular weight of 428.48 g/mol. Its IUPAC name is [(3S,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-(2-phenylethoxy)oxan-3-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(3S,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-(2-phenylethoxy)oxan-3-yl] 3-phenylprop-2-enoate
PubChem CID91559965
Molecular FormulaC24H28O7
Molecular Weight428.48 g/mol
Exact Mass428.18
IUPAC Name[(3S,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-(2-phenylethoxy)oxan-3-yl] 3-phenylprop-2-enoate
SMILESCOC1C(O)[C@H](OCCc2ccccc2)OC(CO)[C@@H]1OC(=O)C=Cc1ccccc1
InChIInChI=1S/C24H28O7/c1-28-23-21(27)24(29-15-14-18-10-6-3-7-11-18)30-19(16-25)22(23)31-20(26)13-12-17-8-4-2-5-9-17/h2-13,19,21-25,27H,14-16H2,1H3/t19?,21?,22-,23?,24+/m0/s1
InChIKeyMTMGFEMLGRYZRC-TYXDZGKNSA-N
XLogP1.96
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 163018537
[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 163018536
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl] (E)-3-phenylprop-2-enoate
CID 44551497
[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162911845
[(2R,3R,4R,5R,6R)-5-hydroxy-6-(2-phenylethoxy)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 163024008
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-phenylprop-2-enoate
CID 162906793
[2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 78385414
[(2S,3S,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 171666787
[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 101157543
[5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162973754
[(3S,5S,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 118461260
[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162969704

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-(2-phenylethoxy)oxan-3-yl] 3-phenylprop-2-enoate?
The IUPAC name of [(3S,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-(2-phenylethoxy)oxan-3-yl] 3-phenylprop-2-enoate (CID 91559965) is [(3S,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-(2-phenylethoxy)oxan-3-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [(3S,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-(2-phenylethoxy)oxan-3-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [(3S,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-(2-phenylethoxy)oxan-3-yl] 3-phenylprop-2-enoate is COC1C(O)[C@H](OCCc2ccccc2)OC(CO)[C@@H]1OC(=O)C=Cc1ccccc1.
What is the InChIKey of [(3S,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-(2-phenylethoxy)oxan-3-yl] 3-phenylprop-2-enoate?
The InChIKey is MTMGFEMLGRYZRC-TYXDZGKNSA-N. The full InChI is InChI=1S/C24H28O7/c1-28-23-21(27)24(29-15-14-18-10-6-3-7-11-18)30-19(16-25)22(23)31-20(26)13-12-17-8-4-2-5-9-17/h2-13,19,21-25,27H,14-16H2,1H3/t19?,21?,22-,23?,24+/m0/s1.
What are the key properties of [(3S,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-(2-phenylethoxy)oxan-3-yl] 3-phenylprop-2-enoate?
[(3S,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-(2-phenylethoxy)oxan-3-yl] 3-phenylprop-2-enoate has a molecular weight of 428.48 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-(2-phenylethoxy)oxan-3-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 91559965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).