(5aR,6aR,12aR,13aR)-2,10-dibromo-6,6-dimethyl-5a,6a,12,12a,13a,14-hexahydrochromeno[3,2-b]xanthen-13-one

C22H20Br2O3 — CID 70621199

IUPAC(5aR,6aR,12aR,13aR)-2,10-dibromo-6,6-dimethyl-5a,6a,12,12a,13a,14-hexahydrochromeno[3,2-b]xanthen-13-one
SMILESCC1(C)[C@@H]2Oc3ccc(Br)cc3C[C@H]2C(=O)[C@@H]2Cc3cc(Br)ccc3O[C@H]21
InChIInChI=1S/C22H20Br2O3/c1-22(2)20-15(9-11-7-13(23)3-5-17(11)26-20)19(25)16-10-12-8-14(24)4-6-18(12)27-21(16)22/h3-8,15-16,20-21H,9-10H2,1-2H3/t15-,16-,20+,21+/m0/s1
InChIKeyDLKXIAGWVLCYQI-LVNJIZSUSA-N
MW492.21 g/mol
LogP5.36
Rot. Bonds

About (5aR,6aR,12aR,13aR)-2,10-dibromo-6,6-dimethyl-5a,6a,12,12a,13a,14-hexahydrochromeno[3,2-b]xanthen-13-one

(5aR,6aR,12aR,13aR)-2,10-dibromo-6,6-dimethyl-5a,6a,12,12a,13a,14-hexahydrochromeno[3,2-b]xanthen-13-one (PubChem CID 70621199) has the molecular formula C22H20Br2O3 and a molecular weight of 492.21 g/mol. Its IUPAC name is (5aR,6aR,12aR,13aR)-2,10-dibromo-6,6-dimethyl-5a,6a,12,12a,13a,14-hexahydrochromeno[3,2-b]xanthen-13-one.

Molecular Properties

Compound Name(5aR,6aR,12aR,13aR)-2,10-dibromo-6,6-dimethyl-5a,6a,12,12a,13a,14-hexahydrochromeno[3,2-b]xanthen-13-one
PubChem CID70621199
Molecular FormulaC22H20Br2O3
Molecular Weight492.21 g/mol
Exact Mass489.98
IUPAC Name(5aR,6aR,12aR,13aR)-2,10-dibromo-6,6-dimethyl-5a,6a,12,12a,13a,14-hexahydrochromeno[3,2-b]xanthen-13-one
SMILESCC1(C)[C@@H]2Oc3ccc(Br)cc3C[C@H]2C(=O)[C@@H]2Cc3cc(Br)ccc3O[C@H]21
InChIInChI=1S/C22H20Br2O3/c1-22(2)20-15(9-11-7-13(23)3-5-17(11)26-20)19(25)16-10-12-8-14(24)4-6-18(12)27-21(16)22/h3-8,15-16,20-21H,9-10H2,1-2H3/t15-,16-,20+,21+/m0/s1
InChIKeyDLKXIAGWVLCYQI-LVNJIZSUSA-N
XLogP5.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.21
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5aR,6aR,12aR,13aR)-2,10-dibromo-6,6-dimethyl-5a,6a,12,12a,13a,14-hexahydrochromeno[3,2-b]xanthen-13-one 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 (5aR,6aR,12aR,13aR)-2,10-dibromo-6,6-dimethyl-5a,6a,12,12a,13a,14-hexahydrochromeno[3,2-b]xanthen-13-one?
The IUPAC name of (5aR,6aR,12aR,13aR)-2,10-dibromo-6,6-dimethyl-5a,6a,12,12a,13a,14-hexahydrochromeno[3,2-b]xanthen-13-one (CID 70621199) is (5aR,6aR,12aR,13aR)-2,10-dibromo-6,6-dimethyl-5a,6a,12,12a,13a,14-hexahydrochromeno[3,2-b]xanthen-13-one.
What is the SMILES notation for (5aR,6aR,12aR,13aR)-2,10-dibromo-6,6-dimethyl-5a,6a,12,12a,13a,14-hexahydrochromeno[3,2-b]xanthen-13-one?
The canonical SMILES for (5aR,6aR,12aR,13aR)-2,10-dibromo-6,6-dimethyl-5a,6a,12,12a,13a,14-hexahydrochromeno[3,2-b]xanthen-13-one is CC1(C)[C@@H]2Oc3ccc(Br)cc3C[C@H]2C(=O)[C@@H]2Cc3cc(Br)ccc3O[C@H]21.
What is the InChIKey of (5aR,6aR,12aR,13aR)-2,10-dibromo-6,6-dimethyl-5a,6a,12,12a,13a,14-hexahydrochromeno[3,2-b]xanthen-13-one?
The InChIKey is DLKXIAGWVLCYQI-LVNJIZSUSA-N. The full InChI is InChI=1S/C22H20Br2O3/c1-22(2)20-15(9-11-7-13(23)3-5-17(11)26-20)19(25)16-10-12-8-14(24)4-6-18(12)27-21(16)22/h3-8,15-16,20-21H,9-10H2,1-2H3/t15-,16-,20+,21+/m0/s1.
What are the key properties of (5aR,6aR,12aR,13aR)-2,10-dibromo-6,6-dimethyl-5a,6a,12,12a,13a,14-hexahydrochromeno[3,2-b]xanthen-13-one?
(5aR,6aR,12aR,13aR)-2,10-dibromo-6,6-dimethyl-5a,6a,12,12a,13a,14-hexahydrochromeno[3,2-b]xanthen-13-one has a molecular weight of 492.21 g/mol, XLogP of 5.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6aR,12aR,13aR)-2,10-dibromo-6,6-dimethyl-5a,6a,12,12a,13a,14-hexahydrochromeno[3,2-b]xanthen-13-one is sourced from PubChem (CID 70621199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).