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

C24H25ClO6 — CID 123268814

IUPAC6-[(2R,4R,5S)-4-(2-acetyloxyphenyl)-2-(2-chlorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESCC(=O)Oc1ccccc1[C@@H]1O[C@H](c2ccccc2Cl)OC[C@@H]1CC=CCCC(=O)O
InChIInChI=1S/C24H25ClO6/c1-16(26)30-21-13-8-6-11-19(21)23-17(9-3-2-4-14-22(27)28)15-29-24(31-23)18-10-5-7-12-20(18)25/h2-3,5-8,10-13,17,23-24H,4,9,14-15H2,1H3,(H,27,28)/t17-,23+,24+/m0/s1
InChIKeyKHPNXZALGAHKMJ-PKKBDPGCSA-N
MW444.91 g/mol
LogP5.48
Rot. Bonds8

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

6-[(2R,4R,5S)-4-(2-acetyloxyphenyl)-2-(2-chlorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid (PubChem CID 123268814) has the molecular formula C24H25ClO6 and a molecular weight of 444.91 g/mol. Its IUPAC name is 6-[(2R,4R,5S)-4-(2-acetyloxyphenyl)-2-(2-chlorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid.

Molecular Properties

Compound Name6-[(2R,4R,5S)-4-(2-acetyloxyphenyl)-2-(2-chlorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
PubChem CID123268814
Molecular FormulaC24H25ClO6
Molecular Weight444.91 g/mol
Exact Mass444.13
IUPAC Name6-[(2R,4R,5S)-4-(2-acetyloxyphenyl)-2-(2-chlorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESCC(=O)Oc1ccccc1[C@@H]1O[C@H](c2ccccc2Cl)OC[C@@H]1CC=CCCC(=O)O
InChIInChI=1S/C24H25ClO6/c1-16(26)30-21-13-8-6-11-19(21)23-17(9-3-2-4-14-22(27)28)15-29-24(31-23)18-10-5-7-12-20(18)25/h2-3,5-8,10-13,17,23-24H,4,9,14-15H2,1H3,(H,27,28)/t17-,23+,24+/m0/s1
InChIKeyKHPNXZALGAHKMJ-PKKBDPGCSA-N
XLogP5.48
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.91
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,4R,5S)-4-(2-acetyloxyphenyl)-2-(2-chlorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The IUPAC name of 6-[(2R,4R,5S)-4-(2-acetyloxyphenyl)-2-(2-chlorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid (CID 123268814) is 6-[(2R,4R,5S)-4-(2-acetyloxyphenyl)-2-(2-chlorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid.
What is the SMILES notation for 6-[(2R,4R,5S)-4-(2-acetyloxyphenyl)-2-(2-chlorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The canonical SMILES for 6-[(2R,4R,5S)-4-(2-acetyloxyphenyl)-2-(2-chlorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid is CC(=O)Oc1ccccc1[C@@H]1O[C@H](c2ccccc2Cl)OC[C@@H]1CC=CCCC(=O)O.
What is the InChIKey of 6-[(2R,4R,5S)-4-(2-acetyloxyphenyl)-2-(2-chlorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The InChIKey is KHPNXZALGAHKMJ-PKKBDPGCSA-N. The full InChI is InChI=1S/C24H25ClO6/c1-16(26)30-21-13-8-6-11-19(21)23-17(9-3-2-4-14-22(27)28)15-29-24(31-23)18-10-5-7-12-20(18)25/h2-3,5-8,10-13,17,23-24H,4,9,14-15H2,1H3,(H,27,28)/t17-,23+,24+/m0/s1.
What are the key properties of 6-[(2R,4R,5S)-4-(2-acetyloxyphenyl)-2-(2-chlorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
6-[(2R,4R,5S)-4-(2-acetyloxyphenyl)-2-(2-chlorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid has a molecular weight of 444.91 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,4R,5S)-4-(2-acetyloxyphenyl)-2-(2-chlorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid is sourced from PubChem (CID 123268814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).