(1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid

C16H20O7 — CID 162926018

IUPAC(1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OCC=Cc2ccc(O)cc2)C1
InChIInChI=1S/C16H20O7/c17-11-5-3-10(4-6-11)2-1-7-23-13-9-16(22,15(20)21)8-12(18)14(13)19/h1-6,12-14,17-19,22H,7-9H2,(H,20,21)/t12-,13-,14+,16-/m1/s1
InChIKeyMJRRVXXKDXXMHS-HGTKMLMNSA-N
MW324.33 g/mol
LogP0.12
Rot. Bonds5

About (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid

(1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid (PubChem CID 162926018) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid
PubChem CID162926018
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name(1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OCC=Cc2ccc(O)cc2)C1
InChIInChI=1S/C16H20O7/c17-11-5-3-10(4-6-11)2-1-7-23-13-9-16(22,15(20)21)8-12(18)14(13)19/h1-6,12-14,17-19,22H,7-9H2,(H,20,21)/t12-,13-,14+,16-/m1/s1
InChIKeyMJRRVXXKDXXMHS-HGTKMLMNSA-N
XLogP0.12
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 50.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid (CID 162926018) is (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid is O=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OCC=Cc2ccc(O)cc2)C1.
What is the InChIKey of (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid?
The InChIKey is MJRRVXXKDXXMHS-HGTKMLMNSA-N. The full InChI is InChI=1S/C16H20O7/c17-11-5-3-10(4-6-11)2-1-7-23-13-9-16(22,15(20)21)8-12(18)14(13)19/h1-6,12-14,17-19,22H,7-9H2,(H,20,21)/t12-,13-,14+,16-/m1/s1.
What are the key properties of (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid?
(1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid has a molecular weight of 324.33 g/mol, XLogP of 0.12, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 162926018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).