[(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,4,5-trihydroxyoxan-2-yl]methyl (3S)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-2-methylidenebutanoate

C29H30O15 — CID 163024086

IUPAC[(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,4,5-trihydroxyoxan-2-yl]methyl (3S)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OC[C@H]1O[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C29H30O15/c1-14(21(34)12-41-23(35)8-4-15-2-6-17(30)19(32)10-15)28(40)42-13-22-25(37)26(38)27(39)29(43-22)44-24(36)9-5-16-3-7-18(31)20(33)11-16/h2-11,21-22,25-27,29-34,37-39H,1,12-13H2/t21-,22-,25-,26+,27-,29+/m1/s1
InChIKeyYNHXTZRTUPWAEO-WVLMKCPISA-N
MW618.54 g/mol
LogP-0.41
Rot. Bonds11

About [(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,4,5-trihydroxyoxan-2-yl]methyl (3S)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-2-methylidenebutanoate

[(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,4,5-trihydroxyoxan-2-yl]methyl (3S)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-2-methylidenebutanoate (PubChem CID 163024086) has the molecular formula C29H30O15 and a molecular weight of 618.54 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,4,5-trihydroxyoxan-2-yl]methyl (3S)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,4,5-trihydroxyoxan-2-yl]methyl (3S)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-2-methylidenebutanoate
PubChem CID163024086
Molecular FormulaC29H30O15
Molecular Weight618.54 g/mol
Exact Mass618.16
IUPAC Name[(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,4,5-trihydroxyoxan-2-yl]methyl (3S)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OC[C@H]1O[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C29H30O15/c1-14(21(34)12-41-23(35)8-4-15-2-6-17(30)19(32)10-15)28(40)42-13-22-25(37)26(38)27(39)29(43-22)44-24(36)9-5-16-3-7-18(31)20(33)11-16/h2-11,21-22,25-27,29-34,37-39H,1,12-13H2/t21-,22-,25-,26+,27-,29+/m1/s1
InChIKeyYNHXTZRTUPWAEO-WVLMKCPISA-N
XLogP-0.41
TPSA249.97 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.54
LogP ≤ 5-0.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,4,5-trihydroxyoxan-2-yl]methyl (3S)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-2-methylidenebutanoate with MolForge

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Related Compounds

[3-hydroxy-2-methylidene-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 58669404
[3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]oxan-2-yl]methyl 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 163009987
[(2S,3R,4R,5S,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162899796
[(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 15101908
[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 131751480
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 163059083
methyl (3R)-3-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxybutanoate
CID 162863338
[(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
4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxybenzoic acid
CID 11005311
[(2R,3R,4R,5R,6S)-4,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 86566504
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 6442827
[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 131751779

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,4,5-trihydroxyoxan-2-yl]methyl (3S)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-2-methylidenebutanoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,4,5-trihydroxyoxan-2-yl]methyl (3S)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-2-methylidenebutanoate (CID 163024086) is [(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,4,5-trihydroxyoxan-2-yl]methyl (3S)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,4,5-trihydroxyoxan-2-yl]methyl (3S)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-2-methylidenebutanoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,4,5-trihydroxyoxan-2-yl]methyl (3S)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-2-methylidenebutanoate is C=C(C(=O)OC[C@H]1O[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COC(=O)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,4,5-trihydroxyoxan-2-yl]methyl (3S)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-2-methylidenebutanoate?
The InChIKey is YNHXTZRTUPWAEO-WVLMKCPISA-N. The full InChI is InChI=1S/C29H30O15/c1-14(21(34)12-41-23(35)8-4-15-2-6-17(30)19(32)10-15)28(40)42-13-22-25(37)26(38)27(39)29(43-22)44-24(36)9-5-16-3-7-18(31)20(33)11-16/h2-11,21-22,25-27,29-34,37-39H,1,12-13H2/t21-,22-,25-,26+,27-,29+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,4,5-trihydroxyoxan-2-yl]methyl (3S)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-2-methylidenebutanoate?
[(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,4,5-trihydroxyoxan-2-yl]methyl (3S)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-2-methylidenebutanoate has a molecular weight of 618.54 g/mol, XLogP of -0.41, 11 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,4,5-trihydroxyoxan-2-yl]methyl (3S)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 163024086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).