6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid

C26H26O5 — CID 123274552

IUPAC6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESO=C(O)CCC=CC[C@@H]1CO[C@H](c2cccc3ccccc23)O[C@@H]1c1ccccc1O
InChIInChI=1S/C26H26O5/c27-23-15-7-6-13-22(23)25-19(10-2-1-3-16-24(28)29)17-30-26(31-25)21-14-8-11-18-9-4-5-12-20(18)21/h1-2,4-9,11-15,19,25-27H,3,10,16-17H2,(H,28,29)/t19-,25+,26+/m1/s1
InChIKeyWINMUTQNUDISOJ-PBXQCXKZSA-N
MW418.49 g/mol
LogP5.76
Rot. Bonds7

About 6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid

6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid (PubChem CID 123274552) has the molecular formula C26H26O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is 6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid.

Molecular Properties

Compound Name6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid
PubChem CID123274552
Molecular FormulaC26H26O5
Molecular Weight418.49 g/mol
Exact Mass418.18
IUPAC Name6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESO=C(O)CCC=CC[C@@H]1CO[C@H](c2cccc3ccccc23)O[C@@H]1c1ccccc1O
InChIInChI=1S/C26H26O5/c27-23-15-7-6-13-22(23)25-19(10-2-1-3-16-24(28)29)17-30-26(31-25)21-14-8-11-18-9-4-5-12-20(18)21/h1-2,4-9,11-15,19,25-27H,3,10,16-17H2,(H,28,29)/t19-,25+,26+/m1/s1
InChIKeyWINMUTQNUDISOJ-PBXQCXKZSA-N
XLogP5.76
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-6-[(4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 59396914
(Z)-6-[(2S,4S,5R)-2-(2,3-dimethoxyphenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 59396904
6-[2-(2-fluorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 76733830
(Z)-6-[(5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 163299031
6-[(4S,5R)-2-(2-fluorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 91232915
6-[2-(2,3-dichlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 75965547
6-[4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 74385583
(Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 52932813
(Z)-6-[2-(furan-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 70390766
(Z)-7-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hept-5-enoic acid
CID 58360158
6-[4-(2-hydroxyphenyl)-2-[4-(N-phenylanilino)phenyl]-1,3-dioxan-5-yl]hex-4-enoic acid
CID 74385262
(Z)-6-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 25005454

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid?
The IUPAC name of 6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid (CID 123274552) is 6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid.
What is the SMILES notation for 6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid?
The canonical SMILES for 6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid is O=C(O)CCC=CC[C@@H]1CO[C@H](c2cccc3ccccc23)O[C@@H]1c1ccccc1O.
What is the InChIKey of 6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid?
The InChIKey is WINMUTQNUDISOJ-PBXQCXKZSA-N. The full InChI is InChI=1S/C26H26O5/c27-23-15-7-6-13-22(23)25-19(10-2-1-3-16-24(28)29)17-30-26(31-25)21-14-8-11-18-9-4-5-12-20(18)21/h1-2,4-9,11-15,19,25-27H,3,10,16-17H2,(H,28,29)/t19-,25+,26+/m1/s1.
What are the key properties of 6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid?
6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid has a molecular weight of 418.49 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid is sourced from PubChem (CID 123274552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).