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

C28H36O13 — CID 134576520

IUPAC1-[4-[(2S,3R,4S,6S)-3-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)C[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)C[C@H]3O)cc2O)cc1O
InChIInChI=1S/C28H36O13/c1-13-18(31)11-23(36)27(38-13)41-26-22(35)10-16(12-29)40-28(26)39-15-8-20(33)25(21(34)9-15)17(30)5-3-14-4-6-24(37-2)19(32)7-14/h4,6-9,13,16,18,22-23,26-29,31-36H,3,5,10-12H2,1-2H3/t13-,16-,18+,22-,23+,26+,27-,28+/m0/s1
InChIKeyGENURIMEJAJQDR-TVIRFMTGSA-N
MW580.58 g/mol
LogP0.72
Rot. Bonds10

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

1-[4-[(2S,3R,4S,6S)-3-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one (PubChem CID 134576520) has the molecular formula C28H36O13 and a molecular weight of 580.58 g/mol. Its IUPAC name is 1-[4-[(2S,3R,4S,6S)-3-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(2S,3R,4S,6S)-3-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
PubChem CID134576520
Molecular FormulaC28H36O13
Molecular Weight580.58 g/mol
Exact Mass580.22
IUPAC Name1-[4-[(2S,3R,4S,6S)-3-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)C[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)C[C@H]3O)cc2O)cc1O
InChIInChI=1S/C28H36O13/c1-13-18(31)11-23(36)27(38-13)41-26-22(35)10-16(12-29)40-28(26)39-15-8-20(33)25(21(34)9-15)17(30)5-3-14-4-6-24(37-2)19(32)7-14/h4,6-9,13,16,18,22-23,26-29,31-36H,3,5,10-12H2,1-2H3/t13-,16-,18+,22-,23+,26+,27-,28+/m0/s1
InChIKeyGENURIMEJAJQDR-TVIRFMTGSA-N
XLogP0.72
TPSA204.83 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.58
LogP ≤ 50.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S,3R,4S,6S)-3-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-[(2S,3R,4S,6S)-3-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one (CID 134576520) is 1-[4-[(2S,3R,4S,6S)-3-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-[(2S,3R,4S,6S)-3-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-[(2S,3R,4S,6S)-3-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)C[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)C[C@H]3O)cc2O)cc1O.
What is the InChIKey of 1-[4-[(2S,3R,4S,6S)-3-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one?
The InChIKey is GENURIMEJAJQDR-TVIRFMTGSA-N. The full InChI is InChI=1S/C28H36O13/c1-13-18(31)11-23(36)27(38-13)41-26-22(35)10-16(12-29)40-28(26)39-15-8-20(33)25(21(34)9-15)17(30)5-3-14-4-6-24(37-2)19(32)7-14/h4,6-9,13,16,18,22-23,26-29,31-36H,3,5,10-12H2,1-2H3/t13-,16-,18+,22-,23+,26+,27-,28+/m0/s1.
What are the key properties of 1-[4-[(2S,3R,4S,6S)-3-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one?
1-[4-[(2S,3R,4S,6S)-3-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one has a molecular weight of 580.58 g/mol, XLogP of 0.72, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S,3R,4S,6S)-3-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 134576520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).