4-[(2S,3R,4R,5R,6R)-5-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8-dihydroxy-7-methyl-6-(3-phenylpropanoyl)naphthalene-2-carboxylic acid

C29H32O11 — CID 162849654

IUPAC4-[(2S,3R,4R,5R,6R)-5-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8-dihydroxy-7-methyl-6-(3-phenylpropanoyl)naphthalene-2-carboxylic acid
SMILESCC[C@@]1(O)[C@H](O)[C@@H](O)[C@H](Oc2cc(C(=O)O)cc3c(O)c(C)c(C(=O)CCc4ccccc4)c(O)c23)O[C@@H]1CO
InChIInChI=1S/C29H32O11/c1-3-29(38)20(13-30)40-28(25(34)26(29)35)39-19-12-16(27(36)37)11-17-22(19)24(33)21(14(2)23(17)32)18(31)10-9-15-7-5-4-6-8-15/h4-8,11-12,20,25-26,28,30,32-35,38H,3,9-10,13H2,1-2H3,(H,36,37)/t20-,25-,26-,28-,29+/m1/s1
InChIKeyUOFDKAJRZWATKD-UZDMEVRRSA-N
MW556.56 g/mol
LogP2.03
Rot. Bonds9

About 4-[(2S,3R,4R,5R,6R)-5-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8-dihydroxy-7-methyl-6-(3-phenylpropanoyl)naphthalene-2-carboxylic acid

4-[(2S,3R,4R,5R,6R)-5-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8-dihydroxy-7-methyl-6-(3-phenylpropanoyl)naphthalene-2-carboxylic acid (PubChem CID 162849654) has the molecular formula C29H32O11 and a molecular weight of 556.56 g/mol. Its IUPAC name is 4-[(2S,3R,4R,5R,6R)-5-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8-dihydroxy-7-methyl-6-(3-phenylpropanoyl)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2S,3R,4R,5R,6R)-5-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8-dihydroxy-7-methyl-6-(3-phenylpropanoyl)naphthalene-2-carboxylic acid
PubChem CID162849654
Molecular FormulaC29H32O11
Molecular Weight556.56 g/mol
Exact Mass556.19
IUPAC Name4-[(2S,3R,4R,5R,6R)-5-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8-dihydroxy-7-methyl-6-(3-phenylpropanoyl)naphthalene-2-carboxylic acid
SMILESCC[C@@]1(O)[C@H](O)[C@@H](O)[C@H](Oc2cc(C(=O)O)cc3c(O)c(C)c(C(=O)CCc4ccccc4)c(O)c23)O[C@@H]1CO
InChIInChI=1S/C29H32O11/c1-3-29(38)20(13-30)40-28(25(34)26(29)35)39-19-12-16(27(36)37)11-17-22(19)24(33)21(14(2)23(17)32)18(31)10-9-15-7-5-4-6-8-15/h4-8,11-12,20,25-26,28,30,32-35,38H,3,9-10,13H2,1-2H3,(H,36,37)/t20-,25-,26-,28-,29+/m1/s1
InChIKeyUOFDKAJRZWATKD-UZDMEVRRSA-N
XLogP2.03
TPSA194.21 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.56
LogP ≤ 52.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

6-acetyl-5,8-dihydroxy-7-methyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(3S)-3-methylnonyl]oxan-2-yl]oxynaphthalene-2-carboxylic acid
CID 162824127
5-hydroxy-7-methyl-6-(3-phenylpropanoyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid
CID 162839827
5-hydroxy-7-methyl-6-[3-[2-(2-phenylethyl)phenyl]propanoyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid
CID 163080257
6-acetyl-4-[(3,4,4a,8-tetrahydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl)oxy]-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid
CID 162872795
5-hydroxy-7-methyl-6-[3-[2-(2-phenylethyl)phenyl]propanoyl]-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid
CID 163031509
4-[(1R,2'S,3'R,4'R,6'R,7S,10S,11S)-3',4'-dihydroxy-6'-(hydroxymethyl)-1-(3-hydroxypropyl)-10-methylspiro[6,14-dioxa-3,4-dithiabicyclo[9.4.0]pentadecane-7,5'-oxane]-2'-yl]oxy-5-hydroxy-7-methyl-6-(3-phenylpropanoyl)naphthalene-2-carboxylic acid
CID 163036698
4-[(1R,2'R,3'R,4'R,6'R,7R,10R,14S,18S)-3',4'-dihydroxy-6'-(hydroxymethyl)-1-(3-hydroxypropyl)spiro[6,16-dioxa-3,4-dithiatricyclo[8.7.1.014,18]octadecane-7,5'-oxane]-2'-yl]oxy-5-hydroxy-7-methyl-6-(3-phenylpropanoyl)naphthalene-2-carboxylic acid
CID 162841494
5-hydroxy-7-methyl-6-[3-[2-[(2R)-1-phenylbutan-2-yl]phenyl]propanoyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid
CID 163097312
6-acetyl-5,8-dihydroxy-7-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxy-2-pentylcyclohexyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid
CID 162841670
6-[3,5-dihydroxy-2-(3-phenylpropanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131834457
CID 162828369
CID 162828369
6-[2-[(1R,4S)-4-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-5-hydroxy-7-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid
CID 162956980

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4R,5R,6R)-5-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8-dihydroxy-7-methyl-6-(3-phenylpropanoyl)naphthalene-2-carboxylic acid?
The IUPAC name of 4-[(2S,3R,4R,5R,6R)-5-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8-dihydroxy-7-methyl-6-(3-phenylpropanoyl)naphthalene-2-carboxylic acid (CID 162849654) is 4-[(2S,3R,4R,5R,6R)-5-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8-dihydroxy-7-methyl-6-(3-phenylpropanoyl)naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[(2S,3R,4R,5R,6R)-5-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8-dihydroxy-7-methyl-6-(3-phenylpropanoyl)naphthalene-2-carboxylic acid?
The canonical SMILES for 4-[(2S,3R,4R,5R,6R)-5-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8-dihydroxy-7-methyl-6-(3-phenylpropanoyl)naphthalene-2-carboxylic acid is CC[C@@]1(O)[C@H](O)[C@@H](O)[C@H](Oc2cc(C(=O)O)cc3c(O)c(C)c(C(=O)CCc4ccccc4)c(O)c23)O[C@@H]1CO.
What is the InChIKey of 4-[(2S,3R,4R,5R,6R)-5-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8-dihydroxy-7-methyl-6-(3-phenylpropanoyl)naphthalene-2-carboxylic acid?
The InChIKey is UOFDKAJRZWATKD-UZDMEVRRSA-N. The full InChI is InChI=1S/C29H32O11/c1-3-29(38)20(13-30)40-28(25(34)26(29)35)39-19-12-16(27(36)37)11-17-22(19)24(33)21(14(2)23(17)32)18(31)10-9-15-7-5-4-6-8-15/h4-8,11-12,20,25-26,28,30,32-35,38H,3,9-10,13H2,1-2H3,(H,36,37)/t20-,25-,26-,28-,29+/m1/s1.
What are the key properties of 4-[(2S,3R,4R,5R,6R)-5-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8-dihydroxy-7-methyl-6-(3-phenylpropanoyl)naphthalene-2-carboxylic acid?
4-[(2S,3R,4R,5R,6R)-5-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8-dihydroxy-7-methyl-6-(3-phenylpropanoyl)naphthalene-2-carboxylic acid has a molecular weight of 556.56 g/mol, XLogP of 2.03, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4R,5R,6R)-5-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8-dihydroxy-7-methyl-6-(3-phenylpropanoyl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 162849654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).