(3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

C29H24O17 — CID 162899709

IUPAC(3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)c(O)c1)OCC1OC(O)C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C1O
InChIInChI=1S/C29H24O17/c30-12-3-1-9(5-13(12)31)2-4-17(34)43-8-16-22(37)25-26(29(42)44-16)46-28(41)11-7-15(33)21(36)24(39)19(11)18-10(27(40)45-25)6-14(32)20(35)23(18)38/h1-7,16,22,25-26,29-33,35-39,42H,8H2
InChIKeyNIGWBANYTBFQGE-UHFFFAOYSA-N
MW644.49 g/mol
LogP0.40
Rot. Bonds4

About (3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

(3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162899709) has the molecular formula C29H24O17 and a molecular weight of 644.49 g/mol. Its IUPAC name is (3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID162899709
Molecular FormulaC29H24O17
Molecular Weight644.49 g/mol
Exact Mass644.10
IUPAC Name(3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)c(O)c1)OCC1OC(O)C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C1O
InChIInChI=1S/C29H24O17/c30-12-3-1-9(5-13(12)31)2-4-17(34)43-8-16-22(37)25-26(29(42)44-16)46-28(41)11-7-15(33)21(36)24(39)19(11)18-10(27(40)45-25)6-14(32)20(35)23(18)38/h1-7,16,22,25-26,29-33,35-39,42H,8H2
InChIKeyNIGWBANYTBFQGE-UHFFFAOYSA-N
XLogP0.40
TPSA290.43 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.49
LogP ≤ 50.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

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 (3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-6-hydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 171126254
[(2R,3R,4S,5R,6R)-3,5,6-trihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 163190633
[(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,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 171122915
[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 57337917
[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162876027
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,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
2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,5-dihydroxyoxan-2-yl]oxybenzoic acid
CID 162947232
[(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
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162873092

Frequently Asked Questions

What is the IUPAC name of (3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of (3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162899709) is (3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for (3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for (3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)c(O)c1)OCC1OC(O)C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C1O.
What is the InChIKey of (3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is NIGWBANYTBFQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O17/c30-12-3-1-9(5-13(12)31)2-4-17(34)43-8-16-22(37)25-26(29(42)44-16)46-28(41)11-7-15(33)21(36)24(39)19(11)18-10(27(40)45-25)6-14(32)20(35)23(18)38/h1-7,16,22,25-26,29-33,35-39,42H,8H2.
What are the key properties of (3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
(3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 644.49 g/mol, XLogP of 0.40, 4 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162899709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).