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

C24H28O7 — CID 59396904

IUPAC(Z)-6-[(2S,4S,5R)-2-(2,3-dimethoxyphenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESCOc1cccc([C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3ccccc3O)O2)c1OC
InChIInChI=1S/C24H28O7/c1-28-20-13-8-11-18(23(20)29-2)24-30-15-16(9-4-3-5-14-21(26)27)22(31-24)17-10-6-7-12-19(17)25/h3-4,6-8,10-13,16,22,24-25H,5,9,14-15H2,1-2H3,(H,26,27)/b4-3-/t16-,22+,24+/m1/s1
InChIKeyZEIYSWNYKDQOPI-XXUMLZCDSA-N
MW428.48 g/mol
LogP4.62
Rot. Bonds9

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

(Z)-6-[(2S,4S,5R)-2-(2,3-dimethoxyphenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid (PubChem CID 59396904) has the molecular formula C24H28O7 and a molecular weight of 428.48 g/mol. Its IUPAC name is (Z)-6-[(2S,4S,5R)-2-(2,3-dimethoxyphenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(2S,4S,5R)-2-(2,3-dimethoxyphenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
PubChem CID59396904
Molecular FormulaC24H28O7
Molecular Weight428.48 g/mol
Exact Mass428.18
IUPAC Name(Z)-6-[(2S,4S,5R)-2-(2,3-dimethoxyphenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESCOc1cccc([C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3ccccc3O)O2)c1OC
InChIInChI=1S/C24H28O7/c1-28-20-13-8-11-18(23(20)29-2)24-30-15-16(9-4-3-5-14-21(26)27)22(31-24)17-10-6-7-12-19(17)25/h3-4,6-8,10-13,16,22,24-25H,5,9,14-15H2,1-2H3,(H,26,27)/b4-3-/t16-,22+,24+/m1/s1
InChIKeyZEIYSWNYKDQOPI-XXUMLZCDSA-N
XLogP4.62
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(2S,4S,5R)-2-(2,3-dimethoxyphenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The IUPAC name of (Z)-6-[(2S,4S,5R)-2-(2,3-dimethoxyphenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid (CID 59396904) is (Z)-6-[(2S,4S,5R)-2-(2,3-dimethoxyphenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid.
What is the SMILES notation for (Z)-6-[(2S,4S,5R)-2-(2,3-dimethoxyphenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The canonical SMILES for (Z)-6-[(2S,4S,5R)-2-(2,3-dimethoxyphenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid is COc1cccc([C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3ccccc3O)O2)c1OC.
What is the InChIKey of (Z)-6-[(2S,4S,5R)-2-(2,3-dimethoxyphenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The InChIKey is ZEIYSWNYKDQOPI-XXUMLZCDSA-N. The full InChI is InChI=1S/C24H28O7/c1-28-20-13-8-11-18(23(20)29-2)24-30-15-16(9-4-3-5-14-21(26)27)22(31-24)17-10-6-7-12-19(17)25/h3-4,6-8,10-13,16,22,24-25H,5,9,14-15H2,1-2H3,(H,26,27)/b4-3-/t16-,22+,24+/m1/s1.
What are the key properties of (Z)-6-[(2S,4S,5R)-2-(2,3-dimethoxyphenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
(Z)-6-[(2S,4S,5R)-2-(2,3-dimethoxyphenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid has a molecular weight of 428.48 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(2S,4S,5R)-2-(2,3-dimethoxyphenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid is sourced from PubChem (CID 59396904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).