6-[(4S,5R)-2-(6,8-dibromo-4-oxochromen-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid

C25H22Br2O7 — CID 123579415

IUPAC6-[(4S,5R)-2-(6,8-dibromo-4-oxochromen-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESO=C(O)CCC=CC[C@@H]1COC(c2coc3c(Br)cc(Br)cc3c2=O)O[C@@H]1c1ccccc1O
InChIInChI=1S/C25H22Br2O7/c26-15-10-17-22(31)18(13-32-24(17)19(27)11-15)25-33-12-14(6-2-1-3-9-21(29)30)23(34-25)16-7-4-5-8-20(16)28/h1-2,4-5,7-8,10-11,13-14,23,25,28H,3,6,9,12H2,(H,29,30)/t14-,23+,25?/m1/s1
InChIKeyCHBSNTAHUICTQM-OVLBYGLXSA-N
MW594.25 g/mol
LogP6.24
Rot. Bonds7

About 6-[(4S,5R)-2-(6,8-dibromo-4-oxochromen-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid

6-[(4S,5R)-2-(6,8-dibromo-4-oxochromen-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid (PubChem CID 123579415) has the molecular formula C25H22Br2O7 and a molecular weight of 594.25 g/mol. Its IUPAC name is 6-[(4S,5R)-2-(6,8-dibromo-4-oxochromen-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid.

Molecular Properties

Compound Name6-[(4S,5R)-2-(6,8-dibromo-4-oxochromen-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
PubChem CID123579415
Molecular FormulaC25H22Br2O7
Molecular Weight594.25 g/mol
Exact Mass591.97
IUPAC Name6-[(4S,5R)-2-(6,8-dibromo-4-oxochromen-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESO=C(O)CCC=CC[C@@H]1COC(c2coc3c(Br)cc(Br)cc3c2=O)O[C@@H]1c1ccccc1O
InChIInChI=1S/C25H22Br2O7/c26-15-10-17-22(31)18(13-32-24(17)19(27)11-15)25-33-12-14(6-2-1-3-9-21(29)30)23(34-25)16-7-4-5-8-20(16)28/h1-2,4-5,7-8,10-11,13-14,23,25,28H,3,6,9,12H2,(H,29,30)/t14-,23+,25?/m1/s1
InChIKeyCHBSNTAHUICTQM-OVLBYGLXSA-N
XLogP6.24
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.25
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[(4S,5R)-2-(6,8-dibromo-4-oxochromen-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(4S,5R)-2-(6,8-dibromo-4-oxochromen-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The IUPAC name of 6-[(4S,5R)-2-(6,8-dibromo-4-oxochromen-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid (CID 123579415) is 6-[(4S,5R)-2-(6,8-dibromo-4-oxochromen-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid.
What is the SMILES notation for 6-[(4S,5R)-2-(6,8-dibromo-4-oxochromen-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The canonical SMILES for 6-[(4S,5R)-2-(6,8-dibromo-4-oxochromen-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid is O=C(O)CCC=CC[C@@H]1COC(c2coc3c(Br)cc(Br)cc3c2=O)O[C@@H]1c1ccccc1O.
What is the InChIKey of 6-[(4S,5R)-2-(6,8-dibromo-4-oxochromen-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The InChIKey is CHBSNTAHUICTQM-OVLBYGLXSA-N. The full InChI is InChI=1S/C25H22Br2O7/c26-15-10-17-22(31)18(13-32-24(17)19(27)11-15)25-33-12-14(6-2-1-3-9-21(29)30)23(34-25)16-7-4-5-8-20(16)28/h1-2,4-5,7-8,10-11,13-14,23,25,28H,3,6,9,12H2,(H,29,30)/t14-,23+,25?/m1/s1.
What are the key properties of 6-[(4S,5R)-2-(6,8-dibromo-4-oxochromen-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
6-[(4S,5R)-2-(6,8-dibromo-4-oxochromen-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid has a molecular weight of 594.25 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4S,5R)-2-(6,8-dibromo-4-oxochromen-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid is sourced from PubChem (CID 123579415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).