[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2Z)-2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C27H34O11 — CID 162854843

IUPAC[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2Z)-2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC[C@@H]2O[C@H](OC/C=C3/C[C@@H](C=C(C)C)OC3=O)[C@@H](O)[C@H](O)[C@H]2O)cc1OC
InChIInChI=1S/C27H34O11/c1-15(2)11-18-13-17(26(32)37-18)9-10-35-27-25(31)24(30)23(29)21(38-27)14-36-22(28)8-6-16-5-7-19(33-3)20(12-16)34-4/h5-9,11-12,18,21,23-25,27,29-31H,10,13-14H2,1-4H3/b8-6+,17-9-/t18-,21+,23+,24-,25+,27+/m1/s1
InChIKeyFLZOJMMMLNYMNS-UCTBKUDHSA-N
MW534.56 g/mol
LogP1.29
Rot. Bonds10

About [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2Z)-2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2Z)-2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 162854843) has the molecular formula C27H34O11 and a molecular weight of 534.56 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2Z)-2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2Z)-2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID162854843
Molecular FormulaC27H34O11
Molecular Weight534.56 g/mol
Exact Mass534.21
IUPAC Name[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2Z)-2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC[C@@H]2O[C@H](OC/C=C3/C[C@@H](C=C(C)C)OC3=O)[C@@H](O)[C@H](O)[C@H]2O)cc1OC
InChIInChI=1S/C27H34O11/c1-15(2)11-18-13-17(26(32)37-18)9-10-35-27-25(31)24(30)23(29)21(38-27)14-36-22(28)8-6-16-5-7-19(33-3)20(12-16)34-4/h5-9,11-12,18,21,23-25,27,29-31H,10,13-14H2,1-4H3/b8-6+,17-9-/t18-,21+,23+,24-,25+,27+/m1/s1
InChIKeyFLZOJMMMLNYMNS-UCTBKUDHSA-N
XLogP1.29
TPSA150.21 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2Z)-2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 162916859
[(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 118729336
ethyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 162884525
[3,4,5-trihydroxy-6-(2,3,4,5-tetrahydroxyhexoxy)oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 162895719
[(2R,3S,4S,5R,6S)-6-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 163031342
[3,4,5-trihydroxy-6-(2,3,4-trihydroxy-3-methylbutoxy)oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 131751922
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162846041
[3,4-dihydroxy-5-(2,3,5-trihydroxyoxan-4-yl)oxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163147559
[(2R,3S,4S,5R,6S)-6-[[(1R,4aR,5S,7R,7aS)-4a,5,7-trihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 162863068
(1E,4Z,6E)-5-hydroxy-7-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-[3-methoxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]hepta-1,4,6-trien-3-one
CID 157010218
[(2R,3S,4S,5R,6S)-6-(4-acetyl-3-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 102399258
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162990812

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2Z)-2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2Z)-2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 162854843) is [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2Z)-2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2Z)-2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2Z)-2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OC[C@@H]2O[C@H](OC/C=C3/C[C@@H](C=C(C)C)OC3=O)[C@@H](O)[C@H](O)[C@H]2O)cc1OC.
What is the InChIKey of [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2Z)-2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is FLZOJMMMLNYMNS-UCTBKUDHSA-N. The full InChI is InChI=1S/C27H34O11/c1-15(2)11-18-13-17(26(32)37-18)9-10-35-27-25(31)24(30)23(29)21(38-27)14-36-22(28)8-6-16-5-7-19(33-3)20(12-16)34-4/h5-9,11-12,18,21,23-25,27,29-31H,10,13-14H2,1-4H3/b8-6+,17-9-/t18-,21+,23+,24-,25+,27+/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2Z)-2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2Z)-2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 534.56 g/mol, XLogP of 1.29, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2Z)-2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162854843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).