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

C29H38O14 — CID 58005025

IUPAC1-[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
SMILESCOc1ccc(CCC(=O)c2c(O)cc(OC3O[C@H](CO)C(O)[C@H](O)C3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](C)[C@H]3O)cc2O)cc1O
InChIInChI=1S/C29H38O14/c1-12-23(35)13(2)40-28(24(12)36)43-27-26(38)25(37)21(11-30)42-29(27)41-15-9-18(33)22(19(34)10-15)16(31)6-4-14-5-7-20(39-3)17(32)8-14/h5,7-10,12-13,21,23-30,32-38H,4,6,11H2,1-3H3/t12-,13+,21-,23-,24-,25?,26+,27?,28+,29?/m1/s1
InChIKeyJRHRMRYVSNCAHY-APNWNSTCSA-N
MW610.61 g/mol
LogP-0.07
Rot. Bonds10

About 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

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 (PubChem CID 58005025) has the molecular formula C29H38O14 and a molecular weight of 610.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID58005025
Molecular FormulaC29H38O14
Molecular Weight610.61 g/mol
Exact Mass610.23
IUPAC Name1-[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
SMILESCOc1ccc(CCC(=O)c2c(O)cc(OC3O[C@H](CO)C(O)[C@H](O)C3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](C)[C@H]3O)cc2O)cc1O
InChIInChI=1S/C29H38O14/c1-12-23(35)13(2)40-28(24(12)36)43-27-26(38)25(37)21(11-30)42-29(27)41-15-9-18(33)22(19(34)10-15)16(31)6-4-14-5-7-20(39-3)17(32)8-14/h5,7-10,12-13,21,23-30,32-38H,4,6,11H2,1-3H3/t12-,13+,21-,23-,24-,25?,26+,27?,28+,29?/m1/s1
InChIKeyJRHRMRYVSNCAHY-APNWNSTCSA-N
XLogP-0.07
TPSA225.06 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.61
LogP ≤ 5-0.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 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 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-[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-[(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-[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-(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
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
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
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
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 162818278
(2S)-7-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 94435755
(2R)-7-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 163040107
(2R)-7-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 163040108

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CCC(=O)c2c(O)cc(OC3O[C@H](CO)C(O)[C@H](O)C3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](C)[C@H]3O)cc2O)cc1O.
What is the InChIKey of 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?
The InChIKey is JRHRMRYVSNCAHY-APNWNSTCSA-N. The full InChI is InChI=1S/C29H38O14/c1-12-23(35)13(2)40-28(24(12)36)43-27-26(38)25(37)21(11-30)42-29(27)41-15-9-18(33)22(19(34)10-15)16(31)6-4-14-5-7-20(39-3)17(32)8-14/h5,7-10,12-13,21,23-30,32-38H,4,6,11H2,1-3H3/t12-,13+,21-,23-,24-,25?,26+,27?,28+,29?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 610.61 g/mol, XLogP of -0.07, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58005025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).