[(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxy)oxan-2-yl]methoxy]oxan-4-yl] 3-phenylprop-2-enoate

C30H34O12 — CID 162823300

IUPAC[(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxy)oxan-2-yl]methoxy]oxan-4-yl] 3-phenylprop-2-enoate
SMILESC[C@H]1O[C@@H](OC[C@@H]2O[C@@H](OC(=O)C=Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](OC(=O)C=Cc2ccccc2)[C@H]1O
InChIInChI=1S/C30H34O12/c1-17-23(33)28(41-21(31)14-12-18-8-4-2-5-9-18)27(37)29(39-17)38-16-20-24(34)25(35)26(36)30(40-20)42-22(32)15-13-19-10-6-3-7-11-19/h2-15,17,20,23-30,33-37H,16H2,1H3/t17-,20+,23+,24-,25+,26-,27-,28-,29-,30+/m1/s1
InChIKeyCEYGYPUVRXNKQV-QSJPVUEZSA-N
MW586.59 g/mol
LogP0.16
Rot. Bonds9

About [(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxy)oxan-2-yl]methoxy]oxan-4-yl] 3-phenylprop-2-enoate

[(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxy)oxan-2-yl]methoxy]oxan-4-yl] 3-phenylprop-2-enoate (PubChem CID 162823300) has the molecular formula C30H34O12 and a molecular weight of 586.59 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxy)oxan-2-yl]methoxy]oxan-4-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxy)oxan-2-yl]methoxy]oxan-4-yl] 3-phenylprop-2-enoate
PubChem CID162823300
Molecular FormulaC30H34O12
Molecular Weight586.59 g/mol
Exact Mass586.21
IUPAC Name[(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxy)oxan-2-yl]methoxy]oxan-4-yl] 3-phenylprop-2-enoate
SMILESC[C@H]1O[C@@H](OC[C@@H]2O[C@@H](OC(=O)C=Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](OC(=O)C=Cc2ccccc2)[C@H]1O
InChIInChI=1S/C30H34O12/c1-17-23(33)28(41-21(31)14-12-18-8-4-2-5-9-18)27(37)29(39-17)38-16-20-24(34)25(35)26(36)30(40-20)42-22(32)15-13-19-10-6-3-7-11-19/h2-15,17,20,23-30,33-37H,16H2,1H3/t17-,20+,23+,24-,25+,26-,27-,28-,29-,30+/m1/s1
InChIKeyCEYGYPUVRXNKQV-QSJPVUEZSA-N
XLogP0.16
TPSA181.44 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.59
LogP ≤ 50.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxy)oxan-2-yl]methoxy]oxan-4-yl] 3-phenylprop-2-enoate with MolForge

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Related Compounds

[(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
(2,3,5-trihydroxy-6-methyloxan-4-yl) 3-phenylprop-2-enoate
CID 162871420
[(2R,3R,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 156620252
[(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-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,6S)-5-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162939173
[(3S,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-(2-phenylethoxy)oxan-3-yl] 3-phenylprop-2-enoate
CID 91559965
[5,6-dihydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 75179335
[5-hydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate
CID 3082553
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 132533079
[4,5-dihydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methoxy]oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 74327017
(2R,3R,4S,5S,6S)-2-methyl-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162995019

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxy)oxan-2-yl]methoxy]oxan-4-yl] 3-phenylprop-2-enoate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxy)oxan-2-yl]methoxy]oxan-4-yl] 3-phenylprop-2-enoate (CID 162823300) is [(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxy)oxan-2-yl]methoxy]oxan-4-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxy)oxan-2-yl]methoxy]oxan-4-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxy)oxan-2-yl]methoxy]oxan-4-yl] 3-phenylprop-2-enoate is C[C@H]1O[C@@H](OC[C@@H]2O[C@@H](OC(=O)C=Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](OC(=O)C=Cc2ccccc2)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxy)oxan-2-yl]methoxy]oxan-4-yl] 3-phenylprop-2-enoate?
The InChIKey is CEYGYPUVRXNKQV-QSJPVUEZSA-N. The full InChI is InChI=1S/C30H34O12/c1-17-23(33)28(41-21(31)14-12-18-8-4-2-5-9-18)27(37)29(39-17)38-16-20-24(34)25(35)26(36)30(40-20)42-22(32)15-13-19-10-6-3-7-11-19/h2-15,17,20,23-30,33-37H,16H2,1H3/t17-,20+,23+,24-,25+,26-,27-,28-,29-,30+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxy)oxan-2-yl]methoxy]oxan-4-yl] 3-phenylprop-2-enoate?
[(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxy)oxan-2-yl]methoxy]oxan-4-yl] 3-phenylprop-2-enoate has a molecular weight of 586.59 g/mol, XLogP of 0.16, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxy)oxan-2-yl]methoxy]oxan-4-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 162823300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).