2,3,4,5-tetrahydroxypentyl 4-(2,4-dihydroxyphenyl)pentanoate

C16H24O8 — CID 146523999

IUPAC2,3,4,5-tetrahydroxypentyl 4-(2,4-dihydroxyphenyl)pentanoate
SMILESCC(CCC(=O)OCC(O)C(O)C(O)CO)c1ccc(O)cc1O
InChIInChI=1S/C16H24O8/c1-9(11-4-3-10(18)6-12(11)19)2-5-15(22)24-8-14(21)16(23)13(20)7-17/h3-4,6,9,13-14,16-21,23H,2,5,7-8H2,1H3
InChIKeyRSNCQKFPWOKSIO-UHFFFAOYSA-N
MW344.36 g/mol
LogP-0.40
Rot. Bonds9

About 2,3,4,5-tetrahydroxypentyl 4-(2,4-dihydroxyphenyl)pentanoate

2,3,4,5-tetrahydroxypentyl 4-(2,4-dihydroxyphenyl)pentanoate (PubChem CID 146523999) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is 2,3,4,5-tetrahydroxypentyl 4-(2,4-dihydroxyphenyl)pentanoate.

Molecular Properties

Compound Name2,3,4,5-tetrahydroxypentyl 4-(2,4-dihydroxyphenyl)pentanoate
PubChem CID146523999
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name2,3,4,5-tetrahydroxypentyl 4-(2,4-dihydroxyphenyl)pentanoate
SMILESCC(CCC(=O)OCC(O)C(O)C(O)CO)c1ccc(O)cc1O
InChIInChI=1S/C16H24O8/c1-9(11-4-3-10(18)6-12(11)19)2-5-15(22)24-8-14(21)16(23)13(20)7-17/h3-4,6,9,13-14,16-21,23H,2,5,7-8H2,1H3
InChIKeyRSNCQKFPWOKSIO-UHFFFAOYSA-N
XLogP-0.40
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.36
LogP ≤ 5-0.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

3'-Deoxydryopteric acid
CID 10088118
1,3-Dihydroxypropan-2-yl 11-(2-hexyl-5-hydroxyphenoxy)undecanoate
CID 57393210
3-(2,4-Dihydroxyphenyl)-propionic acid isopropylester
CID 16755666
Benzenepropanoic acid, 2,4-dihydroxy-, ethyl ester
CID 44423246
3-(2,4-Dihydroxyphenyl)-propionic acid octylester
CID 16719753
3-(2,4-Dihydroxyphenyl)-propionic acid 2,2-dimethylpropylester
CID 16719754
3-(2,4-Dihydroxyphenyl)-propionic acid 3,3,5,5-tetramethyl-4-heptylester
CID 44423247
1,3-Dihydroxypropan-2-yl 8-(2-hexyl-5-hydroxyphenoxy)octanoate
CID 57403652
3-[3-(2,3-Dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]propanoic acid
CID 162647133
Benzeneacetic acid, 2,4-dihydroxy-, methyl ester
CID 105727
Nhatrangin A
CID 46211050
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide
CID 124202069

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydroxypentyl 4-(2,4-dihydroxyphenyl)pentanoate?
The IUPAC name of 2,3,4,5-tetrahydroxypentyl 4-(2,4-dihydroxyphenyl)pentanoate (CID 146523999) is 2,3,4,5-tetrahydroxypentyl 4-(2,4-dihydroxyphenyl)pentanoate.
What is the SMILES notation for 2,3,4,5-tetrahydroxypentyl 4-(2,4-dihydroxyphenyl)pentanoate?
The canonical SMILES for 2,3,4,5-tetrahydroxypentyl 4-(2,4-dihydroxyphenyl)pentanoate is CC(CCC(=O)OCC(O)C(O)C(O)CO)c1ccc(O)cc1O.
What is the InChIKey of 2,3,4,5-tetrahydroxypentyl 4-(2,4-dihydroxyphenyl)pentanoate?
The InChIKey is RSNCQKFPWOKSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O8/c1-9(11-4-3-10(18)6-12(11)19)2-5-15(22)24-8-14(21)16(23)13(20)7-17/h3-4,6,9,13-14,16-21,23H,2,5,7-8H2,1H3.
What are the key properties of 2,3,4,5-tetrahydroxypentyl 4-(2,4-dihydroxyphenyl)pentanoate?
2,3,4,5-tetrahydroxypentyl 4-(2,4-dihydroxyphenyl)pentanoate has a molecular weight of 344.36 g/mol, XLogP of -0.40, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydroxypentyl 4-(2,4-dihydroxyphenyl)pentanoate is sourced from PubChem (CID 146523999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).