trans-(3R,5R)-3,4,5-trihydroxy-1-[[3-[4-[(E)-prop-1-enyl]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid

C23H26O6 — CID 11773900

IUPACtrans-(3R,5R)-3,4,5-trihydroxy-1-[[3-[4-[(E)-prop-1-enyl]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid
SMILESC/C=C/c1ccc(-c2cccc(COC3(C(=O)O)C[C@@H](O)C(O)[C@H](O)C3)c2)cc1
InChIInChI=1S/C23H26O6/c1-2-4-15-7-9-17(10-8-15)18-6-3-5-16(11-18)14-29-23(22(27)28)12-19(24)21(26)20(25)13-23/h2-11,19-21,24-26H,12-14H2,1H3,(H,27,28)/b4-2+/t19-,20-,21?,23?/m1/s1
InChIKeyGYDUJLBJHHFYQC-JMHXDRBNSA-N
MW398.46 g/mol
LogP2.60
Rot. Bonds6

About trans-(3R,5R)-3,4,5-trihydroxy-1-[[3-[4-[(E)-prop-1-enyl]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid

trans-(3R,5R)-3,4,5-trihydroxy-1-[[3-[4-[(E)-prop-1-enyl]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 11773900) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is trans-(3R,5R)-3,4,5-trihydroxy-1-[[3-[4-[(E)-prop-1-enyl]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3R,5R)-3,4,5-trihydroxy-1-[[3-[4-[(E)-prop-1-enyl]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID11773900
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Nametrans-(3R,5R)-3,4,5-trihydroxy-1-[[3-[4-[(E)-prop-1-enyl]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid
SMILESC/C=C/c1ccc(-c2cccc(COC3(C(=O)O)C[C@@H](O)C(O)[C@H](O)C3)c2)cc1
InChIInChI=1S/C23H26O6/c1-2-4-15-7-9-17(10-8-15)18-6-3-5-16(11-18)14-29-23(22(27)28)12-19(24)21(26)20(25)13-23/h2-11,19-21,24-26H,12-14H2,1H3,(H,27,28)/b4-2+/t19-,20-,21?,23?/m1/s1
InChIKeyGYDUJLBJHHFYQC-JMHXDRBNSA-N
XLogP2.60
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,5R)-3,4,5-trihydroxy-1-[[3-[4-[(E)-prop-1-enyl]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(3R,5R)-3,4,5-trihydroxy-1-[[3-[4-[(E)-prop-1-enyl]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid (CID 11773900) is trans-(3R,5R)-3,4,5-trihydroxy-1-[[3-[4-[(E)-prop-1-enyl]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(3R,5R)-3,4,5-trihydroxy-1-[[3-[4-[(E)-prop-1-enyl]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(3R,5R)-3,4,5-trihydroxy-1-[[3-[4-[(E)-prop-1-enyl]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid is C/C=C/c1ccc(-c2cccc(COC3(C(=O)O)C[C@@H](O)C(O)[C@H](O)C3)c2)cc1.
What is the InChIKey of trans-(3R,5R)-3,4,5-trihydroxy-1-[[3-[4-[(E)-prop-1-enyl]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is GYDUJLBJHHFYQC-JMHXDRBNSA-N. The full InChI is InChI=1S/C23H26O6/c1-2-4-15-7-9-17(10-8-15)18-6-3-5-16(11-18)14-29-23(22(27)28)12-19(24)21(26)20(25)13-23/h2-11,19-21,24-26H,12-14H2,1H3,(H,27,28)/b4-2+/t19-,20-,21?,23?/m1/s1.
What are the key properties of trans-(3R,5R)-3,4,5-trihydroxy-1-[[3-[4-[(E)-prop-1-enyl]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid?
trans-(3R,5R)-3,4,5-trihydroxy-1-[[3-[4-[(E)-prop-1-enyl]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 398.46 g/mol, XLogP of 2.60, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-3,4,5-trihydroxy-1-[[3-[4-[(E)-prop-1-enyl]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 11773900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).