1-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxy-3-methylphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one

C30H40O15 — CID 170394070

IUPAC1-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxy-3-methylphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
SMILESCC[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(OC)c(O)c4)c(O)c3C)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C30H40O15/c1-4-17-23(36)25(38)27(40)29(42-17)45-28-26(39)24(37)20(11-31)44-30(28)43-19-10-16(34)21(22(35)12(19)2)14(32)7-5-13-6-8-18(41-3)15(33)9-13/h6,8-10,17,20,23-31,33-40H,4-5,7,11H2,1-3H3/t17-,20+,23-,24+,25+,26-,27+,28+,29-,30+/m0/s1
InChIKeyPMJIKWUEFQLKDI-YVSHVMDVSA-N
MW640.64 g/mol
LogP-0.64
Rot. Bonds11

About 1-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxy-3-methylphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one

1-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxy-3-methylphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one (PubChem CID 170394070) has the molecular formula C30H40O15 and a molecular weight of 640.64 g/mol. Its IUPAC name is 1-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxy-3-methylphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxy-3-methylphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
PubChem CID170394070
Molecular FormulaC30H40O15
Molecular Weight640.64 g/mol
Exact Mass640.24
IUPAC Name1-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxy-3-methylphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
SMILESCC[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(OC)c(O)c4)c(O)c3C)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C30H40O15/c1-4-17-23(36)25(38)27(40)29(42-17)45-28-26(39)24(37)20(11-31)44-30(28)43-19-10-16(34)21(22(35)12(19)2)14(32)7-5-13-6-8-18(41-3)15(33)9-13/h6,8-10,17,20,23-31,33-40H,4-5,7,11H2,1-3H3/t17-,20+,23-,24+,25+,26-,27+,28+,29-,30+/m0/s1
InChIKeyPMJIKWUEFQLKDI-YVSHVMDVSA-N
XLogP-0.64
TPSA245.29 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.64
LogP ≤ 5-0.64
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze 1-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxy-3-methylphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one with MolForge

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Related Compounds

1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CID 137440192
1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one;hydrate
CID 140861861
1-[4-[(4S,6R)-3-[(2S,3R,4R,5R,6S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CID 58005025
1-[2,6-dihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CID 68519297
1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(5-hydroxy-3,4,6-trimethyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CID 138506348
1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3,4,5-trihydroxyphenyl)propan-1-one
CID 174221411
[(2S,3R,4S,5S,6R)-4-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163106692
3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 155890160
3-(3,4-dihydroxyphenyl)-1-[2,6-dihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 171363575
ethyl 3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate
CID 163184187
3-(1-benzothiophen-5-yl)-1-[2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxyphenyl]propan-1-one
CID 18666457
3-(1-benzofuran-5-yl)-1-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-4-methylphenyl]propan-1-one
CID 71065680

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxy-3-methylphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxy-3-methylphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one (CID 170394070) is 1-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxy-3-methylphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxy-3-methylphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxy-3-methylphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one is CC[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(OC)c(O)c4)c(O)c3C)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxy-3-methylphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one?
The InChIKey is PMJIKWUEFQLKDI-YVSHVMDVSA-N. The full InChI is InChI=1S/C30H40O15/c1-4-17-23(36)25(38)27(40)29(42-17)45-28-26(39)24(37)20(11-31)44-30(28)43-19-10-16(34)21(22(35)12(19)2)14(32)7-5-13-6-8-18(41-3)15(33)9-13/h6,8-10,17,20,23-31,33-40H,4-5,7,11H2,1-3H3/t17-,20+,23-,24+,25+,26-,27+,28+,29-,30+/m0/s1.
What are the key properties of 1-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxy-3-methylphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one?
1-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxy-3-methylphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one has a molecular weight of 640.64 g/mol, XLogP of -0.64, 11 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxy-3-methylphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 170394070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).