[(1R,2R,3S,5S)-2,3-dihydroxy-5-(naphthalen-2-ylmethoxy)cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

C26H26O6 — CID 67758790

IUPAC[(1R,2R,3S,5S)-2,3-dihydroxy-5-(naphthalen-2-ylmethoxy)cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@H](OCc2ccc3ccccc3c2)C[C@H](O)[C@H]1O
InChIInChI=1S/C26H26O6/c27-21-10-6-17(7-11-21)8-12-25(29)32-24-15-22(14-23(28)26(24)30)31-16-18-5-9-19-3-1-2-4-20(19)13-18/h1-13,22-24,26-28,30H,14-16H2/b12-8+/t22-,23-,24+,26+/m0/s1
InChIKeyNJWJAPWCIBWLBP-YCPIPYKYSA-N
MW434.49 g/mol
LogP3.57
Rot. Bonds6

About [(1R,2R,3S,5S)-2,3-dihydroxy-5-(naphthalen-2-ylmethoxy)cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(1R,2R,3S,5S)-2,3-dihydroxy-5-(naphthalen-2-ylmethoxy)cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 67758790) has the molecular formula C26H26O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is [(1R,2R,3S,5S)-2,3-dihydroxy-5-(naphthalen-2-ylmethoxy)cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R,2R,3S,5S)-2,3-dihydroxy-5-(naphthalen-2-ylmethoxy)cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID67758790
Molecular FormulaC26H26O6
Molecular Weight434.49 g/mol
Exact Mass434.17
IUPAC Name[(1R,2R,3S,5S)-2,3-dihydroxy-5-(naphthalen-2-ylmethoxy)cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@H](OCc2ccc3ccccc3c2)C[C@H](O)[C@H]1O
InChIInChI=1S/C26H26O6/c27-21-10-6-17(7-11-21)8-12-25(29)32-24-15-22(14-23(28)26(24)30)31-16-18-5-9-19-3-1-2-4-20(19)13-18/h1-13,22-24,26-28,30H,14-16H2/b12-8+/t22-,23-,24+,26+/m0/s1
InChIKeyNJWJAPWCIBWLBP-YCPIPYKYSA-N
XLogP3.57
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1S,3S,4R,5R)-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1-(phenoxymethyl)cyclohexane-1-carboxylic acid
CID 67848910
(1R,3S,5S)-3,5-bis(phenylmethoxy)cyclohexane-1,2-diol
CID 91005929
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 89402377
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 90478782
(1R,3S,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 163194814
(1S,3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 6453496
(1S,3S,4R,5R)-1-[(4-fluorophenyl)methoxy]-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 67759063
(1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-propoxycyclohexane-1-carboxylic acid
CID 67758813
naphthalen-2-yl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 886279
(4-hydroxyphenyl) (E)-3-phenylprop-2-enoate
CID 639941
(E)-3-(4-ethylphenyl)-1-naphthalen-2-ylprop-2-en-1-one
CID 19561296
5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid
CID 162852427

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,5S)-2,3-dihydroxy-5-(naphthalen-2-ylmethoxy)cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [(1R,2R,3S,5S)-2,3-dihydroxy-5-(naphthalen-2-ylmethoxy)cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 67758790) is [(1R,2R,3S,5S)-2,3-dihydroxy-5-(naphthalen-2-ylmethoxy)cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1R,2R,3S,5S)-2,3-dihydroxy-5-(naphthalen-2-ylmethoxy)cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(1R,2R,3S,5S)-2,3-dihydroxy-5-(naphthalen-2-ylmethoxy)cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@H](OCc2ccc3ccccc3c2)C[C@H](O)[C@H]1O.
What is the InChIKey of [(1R,2R,3S,5S)-2,3-dihydroxy-5-(naphthalen-2-ylmethoxy)cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is NJWJAPWCIBWLBP-YCPIPYKYSA-N. The full InChI is InChI=1S/C26H26O6/c27-21-10-6-17(7-11-21)8-12-25(29)32-24-15-22(14-23(28)26(24)30)31-16-18-5-9-19-3-1-2-4-20(19)13-18/h1-13,22-24,26-28,30H,14-16H2/b12-8+/t22-,23-,24+,26+/m0/s1.
What are the key properties of [(1R,2R,3S,5S)-2,3-dihydroxy-5-(naphthalen-2-ylmethoxy)cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
[(1R,2R,3S,5S)-2,3-dihydroxy-5-(naphthalen-2-ylmethoxy)cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 434.49 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,5S)-2,3-dihydroxy-5-(naphthalen-2-ylmethoxy)cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 67758790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).