(2R,3R,4S,7S)-3-[(3R,4R)-3,4-dihydroxypentanoyl]oxy-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid

C21H32O8 — CID 46211050

IUPAC(2R,3R,4S,7S)-3-[(3R,4R)-3,4-dihydroxypentanoyl]oxy-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid
SMILESCO[C@@H](CC[C@H](C)[C@@H](OC(=O)C[C@@H](O)[C@@H](C)O)[C@@H](C)C(=O)O)c1cccc(O)c1
InChIInChI=1S/C21H32O8/c1-12(8-9-18(28-4)15-6-5-7-16(23)10-15)20(13(2)21(26)27)29-19(25)11-17(24)14(3)22/h5-7,10,12-14,17-18,20,22-24H,8-9,11H2,1-4H3,(H,26,27)/t12-,13+,14+,17+,18-,20+/m0/s1
InChIKeySDQFZZGLPYJDFO-IKZAZAHWSA-N
MW412.48 g/mol
LogP2.26
Rot. Bonds12

About (2R,3R,4S,7S)-3-[(3R,4R)-3,4-dihydroxypentanoyl]oxy-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid

(2R,3R,4S,7S)-3-[(3R,4R)-3,4-dihydroxypentanoyl]oxy-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid (PubChem CID 46211050) has the molecular formula C21H32O8 and a molecular weight of 412.48 g/mol. Its IUPAC name is (2R,3R,4S,7S)-3-[(3R,4R)-3,4-dihydroxypentanoyl]oxy-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid.

Molecular Properties

Compound Name(2R,3R,4S,7S)-3-[(3R,4R)-3,4-dihydroxypentanoyl]oxy-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid
PubChem CID46211050
Molecular FormulaC21H32O8
Molecular Weight412.48 g/mol
Exact Mass412.21
IUPAC Name(2R,3R,4S,7S)-3-[(3R,4R)-3,4-dihydroxypentanoyl]oxy-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid
SMILESCO[C@@H](CC[C@H](C)[C@@H](OC(=O)C[C@@H](O)[C@@H](C)O)[C@@H](C)C(=O)O)c1cccc(O)c1
InChIInChI=1S/C21H32O8/c1-12(8-9-18(28-4)15-6-5-7-16(23)10-15)20(13(2)21(26)27)29-19(25)11-17(24)14(3)22/h5-7,10,12-14,17-18,20,22-24H,8-9,11H2,1-4H3,(H,26,27)/t12-,13+,14+,17+,18-,20+/m0/s1
InChIKeySDQFZZGLPYJDFO-IKZAZAHWSA-N
XLogP2.26
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,7S)-3-[(3R,4R)-3,4-dihydroxypentanoyl]oxy-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid?
The IUPAC name of (2R,3R,4S,7S)-3-[(3R,4R)-3,4-dihydroxypentanoyl]oxy-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid (CID 46211050) is (2R,3R,4S,7S)-3-[(3R,4R)-3,4-dihydroxypentanoyl]oxy-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid.
What is the SMILES notation for (2R,3R,4S,7S)-3-[(3R,4R)-3,4-dihydroxypentanoyl]oxy-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid?
The canonical SMILES for (2R,3R,4S,7S)-3-[(3R,4R)-3,4-dihydroxypentanoyl]oxy-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid is CO[C@@H](CC[C@H](C)[C@@H](OC(=O)C[C@@H](O)[C@@H](C)O)[C@@H](C)C(=O)O)c1cccc(O)c1.
What is the InChIKey of (2R,3R,4S,7S)-3-[(3R,4R)-3,4-dihydroxypentanoyl]oxy-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid?
The InChIKey is SDQFZZGLPYJDFO-IKZAZAHWSA-N. The full InChI is InChI=1S/C21H32O8/c1-12(8-9-18(28-4)15-6-5-7-16(23)10-15)20(13(2)21(26)27)29-19(25)11-17(24)14(3)22/h5-7,10,12-14,17-18,20,22-24H,8-9,11H2,1-4H3,(H,26,27)/t12-,13+,14+,17+,18-,20+/m0/s1.
What are the key properties of (2R,3R,4S,7S)-3-[(3R,4R)-3,4-dihydroxypentanoyl]oxy-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid?
(2R,3R,4S,7S)-3-[(3R,4R)-3,4-dihydroxypentanoyl]oxy-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid has a molecular weight of 412.48 g/mol, XLogP of 2.26, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,7S)-3-[(3R,4R)-3,4-dihydroxypentanoyl]oxy-7-(3-hydroxyphenyl)-7-methoxy-2,4-dimethylheptanoic acid is sourced from PubChem (CID 46211050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).